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

C122H151N10+5 — CID 158558774

IUPAC2-(5-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,5-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium
SMILESCc1cc(C(C)C)c(C)cc1-c1n(C2CCCC2)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/C27H29N2.C25H33N2.2C24H31N2.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;1-18-15-16-19(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;1-16(2)20-14-18(4)21(15-17(20)3)24-25(5)22-12-8-9-13-23(22)26(24)19-10-6-7-11-19;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/h3,5-6,9-12,15-19,23H,4,7-8,13-14H2,1-2H3;9-10,13-17,20H,6-8,11-12H2,1-5H3;8-9,12-16,19H,6-7,10-11H2,1-5H3;8-9,12-17,20H,5-7,10-11H2,1-4H3;7-8,11-15,18H,4-6,9-10H2,1-3H3/q5*+1
InChIKeySBKMKBQACVLHGK-UHFFFAOYSA-N
MW1757.62 g/mol
LogP30.17
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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium (PubChem CID 158558774) has the molecular formula C122H151N10+5 and a molecular weight of 1757.62 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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium
PubChem CID158558774
Molecular FormulaC122H151N10+5
Molecular Weight1757.62 g/mol
Exact Mass1756.21
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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium
SMILESCc1cc(C(C)C)c(C)cc1-c1n(C2CCCC2)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/C27H29N2.C25H33N2.2C24H31N2.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;1-18-15-16-19(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;1-16(2)20-14-18(4)21(15-17(20)3)24-25(5)22-12-8-9-13-23(22)26(24)19-10-6-7-11-19;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/h3,5-6,9-12,15-19,23H,4,7-8,13-14H2,1-2H3;9-10,13-17,20H,6-8,11-12H2,1-5H3;8-9,12-16,19H,6-7,10-11H2,1-5H3;8-9,12-17,20H,5-7,10-11H2,1-4H3;7-8,11-15,18H,4-6,9-10H2,1-3H3/q5*+1
InChIKeySBKMKBQACVLHGK-UHFFFAOYSA-N
XLogP30.17
TPSA44.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001757.62
LogP ≤ 530.17
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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-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
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
2,6-Dinaphthalen-1-yl-1,7-dipropylimidazo[4,5-f]benzimidazole
CID 168282638

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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium (CID 158558774) 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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium is Cc1cc(C(C)C)c(C)cc1-c1n(C2CCCC2)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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium?
The InChIKey is SBKMKBQACVLHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2.C25H33N2.2C24H31N2.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;1-18-15-16-19(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;1-16(2)20-14-18(4)21(15-17(20)3)24-25(5)22-12-8-9-13-23(22)26(24)19-10-6-7-11-19;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/h3,5-6,9-12,15-19,23H,4,7-8,13-14H2,1-2H3;9-10,13-17,20H,6-8,11-12H2,1-5H3;8-9,12-16,19H,6-7,10-11H2,1-5H3;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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium has a molecular weight of 1757.62 g/mol, XLogP of 30.17, 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-3-methyl-2-(2-methyl-5-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)benzimidazol-3-ium;1-cyclopentyl-2-(2,5-dimethyl-4-propan-2-ylphenyl)-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 158558774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).