1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one

C89H112N12O2+6 — CID 159000584

IUPAC1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one
SMILESCC(C)(C)n1c[n+](C(C)(C)C)c2ccccc21.CCCCC(=O)Cn1c(-c2ccccc2)[n+](C)c2ccccc21.CCn1c[n+](C)c2ccccc21.C[n+]1cn(CC(=O)c2ccccc2)c2ccccc21.Cn1c[n+](C)c2ccccc21.c1ccc2c(c1)n(C1CCCCC1)c[n+]2C1CCCCC1
InChIInChI=1S/C20H23N2O.C19H27N2.C16H15N2O.C15H23N2.C10H13N2.C9H11N2/c1-3-4-12-17(23)15-22-19-14-9-8-13-18(19)21(2)20(22)16-10-6-5-7-11-16;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-17-12-18(15-10-6-5-9-14(15)17)11-16(19)13-7-3-2-4-8-13;1-14(2,3)16-11-17(15(4,5)6)13-10-8-7-9-12(13)16;1-3-12-8-11(2)9-6-4-5-7-10(9)12;1-10-7-11(2)9-6-4-3-5-8(9)10/h5-11,13-14H,3-4,12,15H2,1-2H3;7-8,13-17H,1-6,9-12H2;2-10,12H,11H2,1H3;7-11H,1-6H3;4-8H,3H2,1-2H3;3-7H,1-2H3/q6*+1
InChIKeyJRHGVDZDBSPQAM-UHFFFAOYSA-N
MW1381.96 g/mol
LogP17.11
Rot. Bonds12

About 1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one

1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one (PubChem CID 159000584) has the molecular formula C89H112N12O2+6 and a molecular weight of 1381.96 g/mol. Its IUPAC name is 1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one.

Molecular Properties

Compound Name1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one
PubChem CID159000584
Molecular FormulaC89H112N12O2+6
Molecular Weight1381.96 g/mol
Exact Mass1380.90
IUPAC Name1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one
SMILESCC(C)(C)n1c[n+](C(C)(C)C)c2ccccc21.CCCCC(=O)Cn1c(-c2ccccc2)[n+](C)c2ccccc21.CCn1c[n+](C)c2ccccc21.C[n+]1cn(CC(=O)c2ccccc2)c2ccccc21.Cn1c[n+](C)c2ccccc21.c1ccc2c(c1)n(C1CCCCC1)c[n+]2C1CCCCC1
InChIInChI=1S/C20H23N2O.C19H27N2.C16H15N2O.C15H23N2.C10H13N2.C9H11N2/c1-3-4-12-17(23)15-22-19-14-9-8-13-18(19)21(2)20(22)16-10-6-5-7-11-16;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-17-12-18(15-10-6-5-9-14(15)17)11-16(19)13-7-3-2-4-8-13;1-14(2,3)16-11-17(15(4,5)6)13-10-8-7-9-12(13)16;1-3-12-8-11(2)9-6-4-5-7-10(9)12;1-10-7-11(2)9-6-4-3-5-8(9)10/h5-11,13-14H,3-4,12,15H2,1-2H3;7-8,13-17H,1-6,9-12H2;2-10,12H,11H2,1H3;7-11H,1-6H3;4-8H,3H2,1-2H3;3-7H,1-2H3/q6*+1
InChIKeyJRHGVDZDBSPQAM-UHFFFAOYSA-N
XLogP17.11
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001381.96
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one?
The IUPAC name of 1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one (CID 159000584) is 1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one.
What is the SMILES notation for 1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one?
The canonical SMILES for 1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one is CC(C)(C)n1c[n+](C(C)(C)C)c2ccccc21.CCCCC(=O)Cn1c(-c2ccccc2)[n+](C)c2ccccc21.CCn1c[n+](C)c2ccccc21.C[n+]1cn(CC(=O)c2ccccc2)c2ccccc21.Cn1c[n+](C)c2ccccc21.c1ccc2c(c1)n(C1CCCCC1)c[n+]2C1CCCCC1.
What is the InChIKey of 1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one?
The InChIKey is JRHGVDZDBSPQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O.C19H27N2.C16H15N2O.C15H23N2.C10H13N2.C9H11N2/c1-3-4-12-17(23)15-22-19-14-9-8-13-18(19)21(2)20(22)16-10-6-5-7-11-16;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-17-12-18(15-10-6-5-9-14(15)17)11-16(19)13-7-3-2-4-8-13;1-14(2,3)16-11-17(15(4,5)6)13-10-8-7-9-12(13)16;1-3-12-8-11(2)9-6-4-5-7-10(9)12;1-10-7-11(2)9-6-4-3-5-8(9)10/h5-11,13-14H,3-4,12,15H2,1-2H3;7-8,13-17H,1-6,9-12H2;2-10,12H,11H2,1H3;7-11H,1-6H3;4-8H,3H2,1-2H3;3-7H,1-2H3/q6*+1.
What are the key properties of 1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one?
1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one has a molecular weight of 1381.96 g/mol, XLogP of 17.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylbenzimidazol-3-ium;1,3-dicyclohexylbenzimidazol-3-ium;1,3-dimethylbenzimidazol-3-ium;1-ethyl-3-methylbenzimidazol-3-ium;2-(3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone;1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one is sourced from PubChem (CID 159000584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).