[6-N-(N,N-dimethylaminomethylene)amino]hexanoic acid, methyl ester
PubChem CID
91698567
Structure
Molecular Formula
Synonyms
- YLERDSYPKJKGNT-PKNBQFBNSA-N
- [6-N-(N,N-dimethylaminomethylene)amino]hexanoic acid, methyl ester
Molecular Weight
200.28 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2015-04-28
- Modify:2024-12-07
Chemical Structure Depiction
methyl 6-(dimethylaminomethylideneamino)hexanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C10H20N2O2/c1-12(2)9-11-8-6-4-5-7-10(13)14-3/h9H,4-8H2,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
YLERDSYPKJKGNT-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CN(C)C=NCCCCCC(=O)OC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C10H20N2O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
200.28 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
200.152477885 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
200.152477885 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
41.9Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
179
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
0
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
NIST Number
370321
Library
Main library
Total Peaks
45
m/z Top Peak
85
m/z 2nd Highest
44
m/z 3rd Highest
42
Thumbnail
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law[6-N-(N,N-dimethylaminomethylene)amino]hexanoic acid, methyl esterhttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS