2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole

C23H30N3O2S+ — CID 162155045

IUPAC2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)c3cc[n+](O)cc3)ccc2n1CC1CCCCC1
InChIInChI=1S/C23H30N3O2S/c1-23(2,3)22-24-20-15-19(29(28)18-11-13-25(27)14-12-18)9-10-21(20)26(22)16-17-7-5-4-6-8-17/h9-15,17,27H,4-8,16H2,1-3H3/q+1
InChIKeyZLSBSPWGKIOEKO-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.61
Rot. Bonds4

About 2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole

2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole (PubChem CID 162155045) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole
PubChem CID162155045
Molecular FormulaC23H30N3O2S+
Molecular Weight412.58 g/mol
Exact Mass412.21
IUPAC Name2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)c3cc[n+](O)cc3)ccc2n1CC1CCCCC1
InChIInChI=1S/C23H30N3O2S/c1-23(2,3)22-24-20-15-19(29(28)18-11-13-25(27)14-12-18)9-10-21(20)26(22)16-17-7-5-4-6-8-17/h9-15,17,27H,4-8,16H2,1-3H3/q+1
InChIKeyZLSBSPWGKIOEKO-UHFFFAOYSA-N
XLogP4.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
CID 142973004
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214
2-tert-butyl-1-(cycloheptylmethyl)-N,N-diethylbenzimidazole-5-carboxamide
CID 142973031
N-[2-tert-butyl-1-(cyclooctylmethyl)benzimidazol-5-yl]acetamide;molecular hydrogen
CID 143022132
2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide
CID 143562037
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,2,2-trimethylpropanamide
CID 11338075
2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol
CID 58010440
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]benzenesulfonamide
CID 11166194
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine
CID 159730971
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 11465273

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole?
The IUPAC name of 2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole (CID 162155045) is 2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole.
What is the SMILES notation for 2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole?
The canonical SMILES for 2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole is CC(C)(C)c1nc2cc(S(=O)c3cc[n+](O)cc3)ccc2n1CC1CCCCC1.
What is the InChIKey of 2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole?
The InChIKey is ZLSBSPWGKIOEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N3O2S/c1-23(2,3)22-24-20-15-19(29(28)18-11-13-25(27)14-12-18)9-10-21(20)26(22)16-17-7-5-4-6-8-17/h9-15,17,27H,4-8,16H2,1-3H3/q+1.
What are the key properties of 2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole?
2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole has a molecular weight of 412.58 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole is sourced from PubChem (CID 162155045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).