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2D Structure
Also known as: Q418006
Molecular Formula
C21H30ClN
Molecular Weight
331.9  g/mol
InChI Key
KNDHRUPPBXRELB-UHFFFAOYSA-M

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[4-[3-(4-ethylphenyl)butyl]phenyl]-trimethylazanium;chloride
2.1.2 InChI
InChI=1S/C21H30N.ClH/c1-6-18-9-13-20(14-10-18)17(2)7-8-19-11-15-21(16-12-19)22(3,4)5;/h9-17H,6-8H2,1-5H3;1H/q+1;/p-1
2.1.3 InChI Key
KNDHRUPPBXRELB-UHFFFAOYSA-M
2.1.4 Canonical SMILES
CCC1=CC=C(C=C1)C(C)CCC2=CC=C(C=C2)[N+](C)(C)C.[Cl-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Q418006

2.3 Create Date
2013-02-04
3 Chemical and Physical Properties
Molecular Weight 331.9 g/mol
Molecular Formula C21H30ClN
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass331.2066777 g/mol
Monoisotopic Mass331.2066777 g/mol
Topological Polar Surface Area0 Ų
Heavy Atom Count23
Formal Charge0
Complexity300
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2