ISDA: 9WIK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MBR

IUPAC Name: 3-[2-(4-chloranylnaphthalen-1-yl)oxyethyl]-1-oxidanidyl-pyridin-1-ium

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH+]cc(CCOc2cccc3ccccc23)c1

InChI: InChI=1S/C17H15NO/c1-2-8-16-15(6-1)7-3-9-17(16)19-12-10-14-5-4-11-18-13-14/h1-9,11,13H,10,12H2/p+1

InChI Key: RXSHADXPZYMLBX-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C17 H14 Cl N O2

Molecular weight: 299.752

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[2-(4-chloranylnaphthalen-1-yl)oxyethyl]-1-oxidanidyl-pyridin-1-ium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H14ClNO2/c18-16-7-8-17(15-6-2-1-5-14(15)16)21-11-9-13-4-3-10-19(20)12-13/h1-8,10,12H,9,11H2
InChIKey	InChI	1.06	FXOVKEUUTXBOJZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][n+]1cccc(CCOc2ccc(Cl)c3ccccc23)c1
SMILES	CACTVS	3.385	[O-][n+]1cccc(CCOc2ccc(Cl)c3ccccc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ccc2Cl)OCCc3ccc[n+](c3)[O-]
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ccc2Cl)OCCc3ccc[n+](c3)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	154578239