3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate

C13H17BrN2O3S — CID 2783664

IUPAC3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate
SMILESCC[n+]1c(C)n(CCCS(=O)(=O)[O-])c2cc(Br)ccc21
InChIInChI=1S/C13H17BrN2O3S/c1-3-15-10(2)16(7-4-8-20(17,18)19)13-9-11(14)5-6-12(13)15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyLCBKPVYLWNVWPP-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.95
Rot. Bonds5

About 3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate

3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate (PubChem CID 2783664) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate
PubChem CID2783664
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate
SMILESCC[n+]1c(C)n(CCCS(=O)(=O)[O-])c2cc(Br)ccc21
InChIInChI=1S/C13H17BrN2O3S/c1-3-15-10(2)16(7-4-8-20(17,18)19)13-9-11(14)5-6-12(13)15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyLCBKPVYLWNVWPP-UHFFFAOYSA-N
XLogP1.95
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate
CID 20714947
ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038
1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
CID 3553469
N,N,1,3-tetraethyl-2-methylbenzimidazol-1-ium-5-amine
CID 15333592
6-bromo-1-(3-methylsulfonylpropyl)indole
CID 116621947
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
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
3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate
CID 162460225
6-bromo-1-(2-methylsulfonylethyl)indole
CID 116621937
3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
CID 3947092
2,7-dibromo-9-tetracontylcarbazole
CID 141357666

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate (CID 2783664) is 3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate is CC[n+]1c(C)n(CCCS(=O)(=O)[O-])c2cc(Br)ccc21.
What is the InChIKey of 3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate?
The InChIKey is LCBKPVYLWNVWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-3-15-10(2)16(7-4-8-20(17,18)19)13-9-11(14)5-6-12(13)15/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate?
3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate has a molecular weight of 361.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 2783664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).