ISDA: 7H1Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NNK

IUPAC Name: 4-(aminomethyl)-1-methylpyridinium

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[nH+]cc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/p+1

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C7 H11 N2

Molecular weight: 123.176

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-(aminomethyl)-1-methylpyridinium
OpenEye OEToolkits	1.7.0	(1-methylpyridin-1-ium-4-yl)methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCc1cc[n+](cc1)C
SMILES_CANONICAL	CACTVS	3.370	C[n+]1ccc(CN)cc1
SMILES	CACTVS	3.370	C[n+]1ccc(CN)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[n+]1ccc(cc1)CN
SMILES	OpenEye OEToolkits	1.7.0	C[n+]1ccc(cc1)CN
InChI	InChI	1.03	InChI=1S/C7H11N2/c1-9-4-2-7(6-8)3-5-9/h2-5H,6,8H2,1H3/q+1
InChIKey	InChI	1.03	BBCRICAXKQUDPF-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	20185407
SureChEMBL	10762406