ISDA: 35C8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NOX

IUPAC Name: N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE

Formal Charge: 0

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: C18 H26 N2 O4

Molecular weight: 334.410

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 24

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+]2(CCc1ccc(NC(=O)CCCC(=O)O)cc1)CCCCC2
SMILES_CANONICAL	CACTVS	3.341	OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1
SMILES	CACTVS	3.341	OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC[N+]2(CCCCC2)[O-])NC(=O)CCCC(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC[N+]2(CCCCC2)[O-])NC(=O)CCCC(=O)O
InChI	InChI	1.03	InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)
InChIKey	InChI	1.03	RKJXWOJUCCBWSC-UHFFFAOYSA-N

Chemical Database Mapping