ISDA: 4XJJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 41D

IUPAC Name: 3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[nH+]cc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/p+1

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C10 H15 N O4 S

Molecular weight: 245.295

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate
OpenEye OEToolkits	1.9.2	3-[2-(2-hydroxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-]S(=O)(=O)CCC[n+]1ccccc1CCO
InChI	InChI	1.03	InChI=1S/C10H15NO4S/c12-8-5-10-4-1-2-6-11(10)7-3-9-16(13,14)15/h1-2,4,6,12H,3,5,7-9H2
InChIKey	InChI	1.03	CBHRQLPSLPQVAZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCc1cccc[n+]1CCC[S]([O-])(=O)=O
SMILES	CACTVS	3.385	OCCc1cccc[n+]1CCC[S]([O-])(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc[n+](c(c1)CCO)CCCS(=O)(=O)[O-]
SMILES	OpenEye OEToolkits	1.9.2	c1cc[n+](c(c1)CCO)CCCS(=O)(=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	137348202