Isometheptene Hydrochloride
PubChem CID
22549
Structure
Molecular Formula
Synonyms
- Isometheptene hydrochloride
- Isomethepdrine chloride
- 6168-86-1
- Isometheptene HCl
- (1,5-Dimethylhex-4-enyl)methylammonium chloride
Molecular Weight
177.71 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2005-08-08
- Modify:2025-01-04
Chemical Structure Depiction
3D Conformer of Parent
N,6-dimethylhept-5-en-2-amine;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H19N.ClH/c1-8(2)6-5-7-9(3)10-4;/h6,9-10H,5,7H2,1-4H3;1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
AUERTJOCDMCUAL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(CCC=C(C)C)NC.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H20ClN
Computed by PubChem 2.2 (PubChem release 2021.10.14)
503-01-5 (Parent)
- Isometheptene hydrochloride
- Isomethepdrine chloride
- 6168-86-1
- Isometheptene HCl
- (1,5-Dimethylhex-4-enyl)methylammonium chloride
- 2-Methylaminoisooctane hydrochloride
- UNII-9Z4CJC3O5F
- EINECS 228-211-5
- 9Z4CJC3O5F
- NSC 13066
- NSC-13066
- Methylamino-methylheptene hydrochloride
- 5-Hepten-2-amine, N,6-dimethyl-, hydrochloride
- DTXSID9046869
- 4-HEXENYLAMINE, N,1,5-TRIMETHYL-, HYDROCHLORIDE
- N,6-dimethylhept-5-en-2-amine;hydrochloride
- N,1,5-Trimethyl-4-hexenylamine hydrochloride
- DTXCID7026869
- NSC13066
- Dimethylheptene Methylamine HCl (Isometheptene HCl)
- ISOMETHEPTENE HYDROCHLORIDE [MI]
- (+/-)-ISOMETHEPTENE HYDROCHLORIDE
- ISOMETHEPTENE HYDROCHLORIDE [MART.]
- ISOMETHEPTENE HYDROCHLORIDE [WHO-DD]
- ISOMETHEPTENE HYDROCHLORIDE, (+/-)-
- 5-HEPTEN-2-AMINE, N,6-DIMETHYL-, HYDROCHLORIDE (1:1)
- ISOMETHEPTENE HYDROCHLORIDE (MART.)
- Octin hydrochloride
- NCGC00181139-01
- SCHEMBL2820117
- CHEMBL2105026
- AUERTJOCDMCUAL-UHFFFAOYSA-N
- Tox21_112745
- WLN: 1Y1&U3Y1&M1 &GH
- (2-Methylamino)isooctane hydrochloride
- (Methylamino)methylheptene hydrochloride
- CAS-6168-86-1
- 4-Hexenylamine,1,5-trimethyl-, hydrochloride
- 5-Hepten-2-amine,6-dimethyl-, hydrochloride
- Q27273404
- 5-Hepten-2-amine, N,6-dimethyl-, hydrochloride (9CI)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
177.71 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
177.1284273 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
177.1284273 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
12Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
101
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=AUERTJOCDMCUAL-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Isometheptene hydrochloridehttps://commonchemistry.cas.org/detail?cas_rn=6168-86-1
- ChemIDplusIsometheptene hydrochloridehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0006168861ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseIsometheptene hydrochloridehttps://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=13066
- EPA DSSToxIsometheptene hydrochloridehttps://comptox.epa.gov/dashboard/DTXSID9046869CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice(1,5-dimethylhex-4-enyl)methylammonium chloridehttps://echa.europa.eu/substance-information/-/substanceinfo/100.025.647
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingISOMETHEPTENE HYDROCHLORIDEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/9Z4CJC3O5F
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- NCI Thesaurus (NCIt)LICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseNCI Thesaurushttps://ncit.nci.nih.gov
- Springer Nature
- Wikidataisometheptene hydrochloridehttps://www.wikidata.org/wiki/Q27273404
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388509041https://pubchem.ncbi.nlm.nih.gov/substance/388509041
- NCBI
CONTENTS