1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate

C17H23N3O3S — CID 3130174

IUPAC1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate
SMILESCCCC(CCn1c(C)[n+](CC)c2ccc(C#N)cc21)S(=O)(=O)[O-]
InChIInChI=1S/C17H23N3O3S/c1-4-6-15(24(21,22)23)9-10-20-13(3)19(5-2)16-8-7-14(12-18)11-17(16)20/h7-8,11,15H,4-6,9-10H2,1-3H3
InChIKeyZTHRGHJFPZRSTP-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.23
Rot. Bonds7

About 1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate

1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate (PubChem CID 3130174) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate.

Molecular Properties

Compound Name1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate
PubChem CID3130174
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate
SMILESCCCC(CCn1c(C)[n+](CC)c2ccc(C#N)cc21)S(=O)(=O)[O-]
InChIInChI=1S/C17H23N3O3S/c1-4-6-15(24(21,22)23)9-10-20-13(3)19(5-2)16-8-7-14(12-18)11-17(16)20/h7-8,11,15H,4-6,9-10H2,1-3H3
InChIKeyZTHRGHJFPZRSTP-UHFFFAOYSA-N
XLogP2.23
TPSA89.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate
CID 137241656
1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
CID 3553469
1-(2-propylsulfonylethyl)indole-6-carbonitrile
CID 107917116
1-(4-ethylphenyl)sulfonylindole-5-carbonitrile
CID 46890868
4-(hexan-3-ylsulfonylmethyl)benzonitrile
CID 122145488
(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
CID 53257900
2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile
CID 3934907
(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
CID 53257899
2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 104714701
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid
CID 104935465
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate?
The IUPAC name of 1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate (CID 3130174) is 1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate.
What is the SMILES notation for 1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate?
The canonical SMILES for 1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate is CCCC(CCn1c(C)[n+](CC)c2ccc(C#N)cc21)S(=O)(=O)[O-].
What is the InChIKey of 1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate?
The InChIKey is ZTHRGHJFPZRSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-6-15(24(21,22)23)9-10-20-13(3)19(5-2)16-8-7-14(12-18)11-17(16)20/h7-8,11,15H,4-6,9-10H2,1-3H3.
What are the key properties of 1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate?
1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate has a molecular weight of 349.46 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)hexane-3-sulfonate is sourced from PubChem (CID 3130174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).