ISDA: 25C8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GEP

IUPAC Name: N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CC[NH+]2CCCCC2)cc1

InChI: InChI=1S/C13H19N/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14/h1,3-4,7-8H,2,5-6,9-12H2/p+1

InChI Key: DBDVAKGHPZJLTH-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C19 H29 N2 O3

Molecular weight: 333.445

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	1-(2-{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium
OpenEye OEToolkits	1.5.0	5-[[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]amino]-5-oxo-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCCC(=O)Nc1ccc(cc1)CC[N+]2(CCCCC2)C
SMILES_CANONICAL	CACTVS	3.341	C[N+]1(CCCCC1)CCc2ccc(NC(=O)CCCC(O)=O)cc2
SMILES	CACTVS	3.341	C[N+]1(CCCCC1)CCc2ccc(NC(=O)CCCC(O)=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N+]1(CCCCC1)CCc2ccc(cc2)NC(=O)CCCC(=O)O
SMILES	OpenEye OEToolkits	1.5.0	C[N+]1(CCCCC1)CCc2ccc(cc2)NC(=O)CCCC(=O)O
InChI	InChI	1.03	InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1
InChIKey	InChI	1.03	OKJUVEGXNINONS-UHFFFAOYSA-O

Chemical Database Mapping

Database	Reference ID
PubChem	449278
ChEBI	CHEBI:42893