ISDA: 4CG8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: G8V

IUPAC Name: 1-benzyl-4-(dimethylamino)pyridinium

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C[n+]2ccccc2)cc1

InChI: InChI=1S/C12H12N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2/q+1

InChI Key: NDZFNTHGIIQMQI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H17 N2

Molecular weight: 213.298

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-benzyl-4-(dimethylamino)pyridinium
OpenEye OEToolkits	1.7.6	N,N-dimethyl-1-(phenylmethyl)pyridin-1-ium-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1cc[n+](cc1)Cc2ccccc2)(C)C
InChI	InChI	1.03	InChI=1S/C14H17N2/c1-15(2)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/q+1
InChIKey	InChI	1.03	WFCLXYFMXYSPQT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1cc[n+](Cc2ccccc2)cc1
SMILES	CACTVS	3.385	CN(C)c1cc[n+](Cc2ccccc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(C)c1cc[n+](cc1)Cc2ccccc2
SMILES	OpenEye OEToolkits	1.7.6	CN(C)c1cc[n+](cc1)Cc2ccccc2

Chemical Database Mapping