ISDA: 1UWG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KHA

IUPAC Name: 1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLPIPERIDINIUM

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

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

InChI: InChI=1S/C12H17N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2/p+1

InChI Key: NZVZVGPYTICZBZ-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C16 H25 N2 O2

Molecular weight: 277.382

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium
OpenEye OEToolkits	1.5.0	N-(2-hydroxyethyl)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCO)c1ccc(cc1)C[N+]2(CCCCC2)C
SMILES_CANONICAL	CACTVS	3.341	C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO
SMILES	CACTVS	3.341	C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO
SMILES	OpenEye OEToolkits	1.5.0	C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO
InChI	InChI	1.03	InChI=1S/C16H24N2O2/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19/h5-8,19H,2-4,9-13H2,1H3/p+1
InChIKey	InChI	1.03	ICCNPEHLFRGOTO-UHFFFAOYSA-O

Chemical Database Mapping