7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole

C113H114N15O5+5 — CID 157285323

IUPAC7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
SMILESCc1ccc2ncoc2c1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccc2ncoc2c1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc2ncoc2c1-c1n(CC2CCCC2)c2ccccc2[n+]1C.Cc1ccc2ncoc2c1-c1n(CC2CCCCC2)c2ccccc2[n+]1C.Cc1cccc(C)c1-n1c(-c2c(C)ccc3ncoc23)[n+](C)c2ccccc21
InChIInChI=1S/C24H22N3O.C23H26N3O.2C22H24N3O.C22H18N3O/c1-15-12-13-18-23(28-14-25-18)21(15)24-26(4)19-10-5-6-11-20(19)27(24)22-16(2)8-7-9-17(22)3;1-16-12-13-18-22(27-15-24-18)21(16)23-25(2)19-10-6-7-11-20(19)26(23)14-17-8-4-3-5-9-17;1-15-11-12-17-21(26-14-23-17)20(15)22-24(2)18-9-5-6-10-19(18)25(22)13-16-7-3-4-8-16;2*1-15-12-13-17-21(26-14-23-17)20(15)22-24(2)18-10-6-7-11-19(18)25(22)16-8-4-3-5-9-16/h5-14H,1-4H3;6-7,10-13,15,17H,3-5,8-9,14H2,1-2H3;5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3;6-7,10-14,16H,3-5,8-9H2,1-2H3;3-14H,1-2H3/q5*+1
InChIKeyXITWEGJVPKRZQV-UHFFFAOYSA-N
MW1762.25 g/mol
LogP24.78
Rot. Bonds12

About 7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole

7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole (PubChem CID 157285323) has the molecular formula C113H114N15O5+5 and a molecular weight of 1762.25 g/mol. Its IUPAC name is 7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
PubChem CID157285323
Molecular FormulaC113H114N15O5+5
Molecular Weight1762.25 g/mol
Exact Mass1760.91
IUPAC Name7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
SMILESCc1ccc2ncoc2c1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccc2ncoc2c1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc2ncoc2c1-c1n(CC2CCCC2)c2ccccc2[n+]1C.Cc1ccc2ncoc2c1-c1n(CC2CCCCC2)c2ccccc2[n+]1C.Cc1cccc(C)c1-n1c(-c2c(C)ccc3ncoc23)[n+](C)c2ccccc21
InChIInChI=1S/C24H22N3O.C23H26N3O.2C22H24N3O.C22H18N3O/c1-15-12-13-18-23(28-14-25-18)21(15)24-26(4)19-10-5-6-11-20(19)27(24)22-16(2)8-7-9-17(22)3;1-16-12-13-18-22(27-15-24-18)21(16)23-25(2)19-10-6-7-11-20(19)26(23)14-17-8-4-3-5-9-17;1-15-11-12-17-21(26-14-23-17)20(15)22-24(2)18-9-5-6-10-19(18)25(22)13-16-7-3-4-8-16;2*1-15-12-13-17-21(26-14-23-17)20(15)22-24(2)18-10-6-7-11-19(18)25(22)16-8-4-3-5-9-16/h5-14H,1-4H3;6-7,10-13,15,17H,3-5,8-9,14H2,1-2H3;5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3;6-7,10-14,16H,3-5,8-9H2,1-2H3;3-14H,1-2H3/q5*+1
InChIKeyXITWEGJVPKRZQV-UHFFFAOYSA-N
XLogP24.78
TPSA174.20 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001762.25
LogP ≤ 524.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole with MolForge

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Related Compounds

2-[4-[[2-Butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155535137
2-[4-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155553011
6-{4-[1-{[(3S)-1-(Cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-5-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl}-1,3-benzoxazole
CID 68163424
[(3R)-3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 68163425
[3-[[2-[4-(1,3-Benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77457585
2-[6-[1-[2,6-Di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole
CID 164760413
6-[1-[4-(3,5-Difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole
CID 169300977
2-[11-[4-[5-[11-(1,3-Benzoxazol-2-yl)-12-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-4-yl]-2-pyridinyl]-6-pyridin-3-yl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
CID 169924683
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-(2-phenyl-3-pyridinyl)-4,5-bis(trifluoromethyl)-1,3-oxazole
CID 172541918
5-[5-(Fluoromethyl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-4-methyl-1,3-benzoxazole
CID 177293837
5,7-Ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate
CID 139042532
Ethyl 5-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]-1,3-oxazole-4-carboxylate
CID 178251252

Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole?
The IUPAC name of 7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole (CID 157285323) is 7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole?
The canonical SMILES for 7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole is Cc1ccc2ncoc2c1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccc2ncoc2c1-c1n(C2CCCCC2)c2ccccc2[n+]1C.Cc1ccc2ncoc2c1-c1n(CC2CCCC2)c2ccccc2[n+]1C.Cc1ccc2ncoc2c1-c1n(CC2CCCCC2)c2ccccc2[n+]1C.Cc1cccc(C)c1-n1c(-c2c(C)ccc3ncoc23)[n+](C)c2ccccc21.
What is the InChIKey of 7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole?
The InChIKey is XITWEGJVPKRZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N3O.C23H26N3O.2C22H24N3O.C22H18N3O/c1-15-12-13-18-23(28-14-25-18)21(15)24-26(4)19-10-5-6-11-20(19)27(24)22-16(2)8-7-9-17(22)3;1-16-12-13-18-22(27-15-24-18)21(16)23-25(2)19-10-6-7-11-20(19)26(23)14-17-8-4-3-5-9-17;1-15-11-12-17-21(26-14-23-17)20(15)22-24(2)18-9-5-6-10-19(18)25(22)13-16-7-3-4-8-16;2*1-15-12-13-17-21(26-14-23-17)20(15)22-24(2)18-10-6-7-11-19(18)25(22)16-8-4-3-5-9-16/h5-14H,1-4H3;6-7,10-13,15,17H,3-5,8-9,14H2,1-2H3;5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3;6-7,10-14,16H,3-5,8-9H2,1-2H3;3-14H,1-2H3/q5*+1.
What are the key properties of 7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole?
7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole has a molecular weight of 1762.25 g/mol, XLogP of 24.78, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 157285323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).