ISDA: 5OT6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AJK

IUPAC Name: (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(C[NH2+]CCc3ccc[nH]3)cc2)cc1

InChI: InChI=1S/C19H20N2/c1-2-5-17(6-3-1)18-10-8-16(9-11-18)15-20-14-12-19-7-4-13-21-19/h1-11,13,20-21H,12,14-15H2/p+1

InChI Key: ODQNELFHKIMXEM-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C19 H20 Cl N2

Molecular weight: 311.829

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H19ClN2/c20-19-13-15(14-21-12-10-17-7-4-11-22-17)8-9-18(19)16-5-2-1-3-6-16/h1-9,11,13,21-22H,10,12,14H2/p+1
InChIKey	InChI	1.03	FMSBSBFLDMDDLK-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(C[NH2+]CCc2[nH]ccc2)ccc1c3ccccc3
SMILES	CACTVS	3.385	Clc1cc(C[NH2+]CCc2[nH]ccc2)ccc1c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3ccc[nH]3
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3ccc[nH]3

Chemical Database Mapping

Database	Reference ID
PubChem	137348928