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

C98H120N8+4 — CID 159195772

IUPAC2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium
SMILESCc1cc(-c2ccccc2)ccc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1cc(C(C)(C)C)ccc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1cc(C(C)C)ccc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(-c2n(C3CCCCC3)c3ccccc3[n+]2C)c(C)c1
InChIInChI=1S/C27H29N2.C25H33N2.C24H31N2.C22H27N2/c1-20-19-22(21-11-5-3-6-12-21)17-18-24(20)27-28(2)25-15-9-10-16-26(25)29(27)23-13-7-4-8-14-23;1-18-17-19(25(2,3)4)15-16-21(18)24-26(5)22-13-9-10-14-23(22)27(24)20-11-7-6-8-12-20;1-17(2)19-14-15-21(18(3)16-19)24-25(4)22-12-8-9-13-23(22)26(24)20-10-6-5-7-11-20;1-16-13-14-19(17(2)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;8-9,12-17,20H,5-7,10-11H2,1-4H3;7-8,11-15,18H,4-6,9-10H2,1-3H3/q4*+1
InChIKeyAKPFFXXDUGTMAO-UHFFFAOYSA-N
MW1410.09 g/mol
LogP24.18
Rot. Bonds10

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

2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium (PubChem CID 159195772) has the molecular formula C98H120N8+4 and a molecular weight of 1410.09 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium
PubChem CID159195772
Molecular FormulaC98H120N8+4
Molecular Weight1410.09 g/mol
Exact Mass1408.96
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium
SMILESCc1cc(-c2ccccc2)ccc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1cc(C(C)(C)C)ccc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1cc(C(C)C)ccc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(-c2n(C3CCCCC3)c3ccccc3[n+]2C)c(C)c1
InChIInChI=1S/C27H29N2.C25H33N2.C24H31N2.C22H27N2/c1-20-19-22(21-11-5-3-6-12-21)17-18-24(20)27-28(2)25-15-9-10-16-26(25)29(27)23-13-7-4-8-14-23;1-18-17-19(25(2,3)4)15-16-21(18)24-26(5)22-13-9-10-14-23(22)27(24)20-11-7-6-8-12-20;1-17(2)19-14-15-21(18(3)16-19)24-25(4)22-12-8-9-13-23(22)26(24)20-10-6-5-7-11-20;1-16-13-14-19(17(2)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;8-9,12-17,20H,5-7,10-11H2,1-4H3;7-8,11-15,18H,4-6,9-10H2,1-3H3/q4*+1
InChIKeyAKPFFXXDUGTMAO-UHFFFAOYSA-N
XLogP24.18
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001410.09
LogP ≤ 524.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-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
VNPP433-3beta
CID 85468997
Benzimidazolium, tris(1-dodecyl-3-methyl-2-phenyl-, ferricyanide
CID 81692
1-benzyl-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-1,3-benzodiazole
CID 3801708
1-(2-methylbenzyl)-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-benzimidazole
CID 4627406
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium (CID 159195772) is 2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium is Cc1cc(-c2ccccc2)ccc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1cc(C(C)(C)C)ccc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1cc(C(C)C)ccc1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc(-c2n(C3CCCCC3)c3ccccc3[n+]2C)c(C)c1.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium?
The InChIKey is AKPFFXXDUGTMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2.C25H33N2.C24H31N2.C22H27N2/c1-20-19-22(21-11-5-3-6-12-21)17-18-24(20)27-28(2)25-15-9-10-16-26(25)29(27)23-13-7-4-8-14-23;1-18-17-19(25(2,3)4)15-16-21(18)24-26(5)22-13-9-10-14-23(22)27(24)20-11-7-6-8-12-20;1-17(2)19-14-15-21(18(3)16-19)24-25(4)22-12-8-9-13-23(22)26(24)20-10-6-5-7-11-20;1-16-13-14-19(17(2)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;8-9,12-17,20H,5-7,10-11H2,1-4H3;7-8,11-15,18H,4-6,9-10H2,1-3H3/q4*+1.
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium?
2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium has a molecular weight of 1410.09 g/mol, XLogP of 24.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenyl)-1-cyclohexyl-3-methylbenzimidazol-3-ium;1-cyclohexyl-2-(2,4-dimethylphenyl)-3-methylbenzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-phenylphenyl)benzimidazol-3-ium;1-cyclohexyl-3-methyl-2-(2-methyl-4-propan-2-ylphenyl)benzimidazol-3-ium is sourced from PubChem (CID 159195772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).