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CID 42384435

PubChem CID
42384435
Structure
CID 42384435_small.png
Molecular Formula
Status
Non-live
Molecular Weight
348.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42384435.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(5R)-9-(cyclopropylmethyl)-2-aza-9-azoniaspiro[4.5]decan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

2.1.2 InChI

InChI=1S/C19H29N3OS/c1-14(2)17-20-16(11-24-17)18(23)22-9-7-19(13-22)6-3-8-21(12-19)10-15-4-5-15/h11,14-15H,3-10,12-13H2,1-2H3/p+1/t19-/m0/s1

2.1.3 InChIKey

IFFPORYURIADGG-IBGZPJMESA-O

2.1.4 SMILES

CC(C)C1=NC(=CS1)C(=O)N2CC[C@@]3(C2)CCC[NH+](C3)CC4CC4

2.2 Molecular Formula

C19H30N3OS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
348.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
348.21095876 g/mol
Property Name
Monoisotopic Mass
Property Value
348.21095876 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.9 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
481
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS