2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium

C123H147N10+5 — CID 161349564

IUPAC2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium
SMILESCc1cc(C(C)C)c(C)cc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(-c2ccccc2)cc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccc(C(C)(C)C)cc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(C(C)C)cc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(C)c(-c2n(C3CCCCC3)c3ccccc3[n+]2C)c1
InChIInChI=1S/C27H23N2.2C25H33N2.C24H31N2.C22H27N2/c1-20-17-18-22(21-11-5-3-6-12-21)19-24(20)27-28(2)25-15-9-10-16-26(25)29(27)23-13-7-4-8-14-23;1-17(2)21-15-19(4)22(16-18(21)3)25-26(5)23-13-9-10-14-24(23)27(25)20-11-7-6-8-12-20;1-18-15-16-19(25(2,3)4)17-21(18)24-26(5)22-13-9-10-14-23(22)27(24)20-11-7-6-8-12-20;1-17(2)19-15-14-18(3)21(16-19)24-25(4)22-12-8-9-13-23(22)26(24)20-10-6-5-7-11-20;1-16-13-14-17(2)19(15-16)22-23(3)20-11-7-8-12-21(20)24(22)18-9-5-4-6-10-18/h3-19H,1-2H3;2*9-10,13-17,20H,6-8,11-12H2,1-5H3;8-9,12-17,20H,5-7,10-11H2,1-4H3;7-8,11-15,18H,4-6,9-10H2,1-3H3/q5*+1
InChIKeyGULYVQGYSGQEQA-UHFFFAOYSA-N
MW1765.60 g/mol
LogP30.04
Rot. Bonds13

About 2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium

2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium (PubChem CID 161349564) has the molecular formula C123H147N10+5 and a molecular weight of 1765.60 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium
PubChem CID161349564
Molecular FormulaC123H147N10+5
Molecular Weight1765.60 g/mol
Exact Mass1764.18
IUPAC Name2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium
SMILESCc1cc(C(C)C)c(C)cc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(-c2ccccc2)cc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccc(C(C)(C)C)cc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(C(C)C)cc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(C)c(-c2n(C3CCCCC3)c3ccccc3[n+]2C)c1
InChIInChI=1S/C27H23N2.2C25H33N2.C24H31N2.C22H27N2/c1-20-17-18-22(21-11-5-3-6-12-21)19-24(20)27-28(2)25-15-9-10-16-26(25)29(27)23-13-7-4-8-14-23;1-17(2)21-15-19(4)22(16-18(21)3)25-26(5)23-13-9-10-14-24(23)27(25)20-11-7-6-8-12-20;1-18-15-16-19(25(2,3)4)17-21(18)24-26(5)22-13-9-10-14-23(22)27(24)20-11-7-6-8-12-20;1-17(2)19-15-14-18(3)21(16-19)24-25(4)22-12-8-9-13-23(22)26(24)20-10-6-5-7-11-20;1-16-13-14-17(2)19(15-16)22-23(3)20-11-7-8-12-21(20)24(22)18-9-5-4-6-10-18/h3-19H,1-2H3;2*9-10,13-17,20H,6-8,11-12H2,1-5H3;8-9,12-17,20H,5-7,10-11H2,1-4H3;7-8,11-15,18H,4-6,9-10H2,1-3H3/q5*+1
InChIKeyGULYVQGYSGQEQA-UHFFFAOYSA-N
XLogP30.04
TPSA44.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001765.60
LogP ≤ 530.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium with MolForge

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Related Compounds

4'-[[2-n-Propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]-methyl]-2-(1H-tetrazol-5-yl)-biphenyl
CID 10437261
6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 10481936
Benzimidazolium, tris(1-dodecyl-3-methyl-2-phenyl-, ferricyanide
CID 81692
1-[[4-[2-(4,5-dihydro-1H-imidazol-2-yl)phenyl]phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole
CID 25147556
16-ethyl-12-methyl-14-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]-11-aza-16-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene iodide
CID 44459023
1-Benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole
CID 90644543
2-Methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
CID 134133867
2-Ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
CID 134134249
2-Butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
CID 134135179
1,3-Bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide
CID 134151498
2-Heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
CID 134153279
1,3,5-Tris(phenyl-2-benzimidazolyl)-benzene
CID 21932919

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium (CID 161349564) is 2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium is Cc1cc(C(C)C)c(C)cc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(-c2ccccc2)cc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccc(C(C)(C)C)cc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(C(C)C)cc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(C)c(-c2n(C3CCCCC3)c3ccccc3[n+]2C)c1.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium?
The InChIKey is GULYVQGYSGQEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2.2C25H33N2.C24H31N2.C22H27N2/c1-20-17-18-22(21-11-5-3-6-12-21)19-24(20)27-28(2)25-15-9-10-16-26(25)29(27)23-13-7-4-8-14-23;1-17(2)21-15-19(4)22(16-18(21)3)25-26(5)23-13-9-10-14-24(23)27(25)20-11-7-6-8-12-20;1-18-15-16-19(25(2,3)4)17-21(18)24-26(5)22-13-9-10-14-23(22)27(24)20-11-7-6-8-12-20;1-17(2)19-15-14-18(3)21(16-19)24-25(4)22-12-8-9-13-23(22)26(24)20-10-6-5-7-11-20;1-16-13-14-17(2)19(15-16)22-23(3)20-11-7-8-12-21(20)24(22)18-9-5-4-6-10-18/h3-19H,1-2H3;2*9-10,13-17,20H,6-8,11-12H2,1-5H3;8-9,12-17,20H,5-7,10-11H2,1-4H3;7-8,11-15,18H,4-6,9-10H2,1-3H3/q5*+1.
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium?
2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium has a molecular weight of 1765.60 g/mol, XLogP of 30.04, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzimidazol-1-ium is sourced from PubChem (CID 161349564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).