2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole

C89H97N6+3 — CID 160734975

IUPAC2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole
SMILESCc1c(-c2c(-c3ccccc3)c3ccccc3n2C)cccc1-c1cc(C2CCCCC2)cc[n+]1C.Cc1c(-c2c(C)c3ccccc3n2C)cccc1-c1ccc(C2CCCC2)c[n+]1C.Cc1c(-c2cc3ccccc3n2C)cccc1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C34H35N2.C28H31N2.C27H31N2/c1-24-28(32-23-27(21-22-35(32)2)25-13-6-4-7-14-25)18-12-19-29(24)34-33(26-15-8-5-9-16-26)30-17-10-11-20-31(30)36(34)3;1-19-23(26-17-16-22(18-29(26)3)21-10-5-6-11-21)13-9-14-25(19)28-20(2)24-12-7-8-15-27(24)30(28)4;1-19-22(25-16-20(14-15-28(25)5)18-27(2,3)4)11-9-12-23(19)26-17-21-10-7-8-13-24(21)29(26)6/h5,8-12,15-23,25H,4,6-7,13-14H2,1-3H3;7-9,12-18,21H,5-6,10-11H2,1-4H3;7-17H,18H2,1-6H3/q3*+1
InChIKeySYSGLMCLROBFRM-UHFFFAOYSA-N
MW1250.80 g/mol
LogP21.20
Rot. Bonds10

About 2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole

2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole (PubChem CID 160734975) has the molecular formula C89H97N6+3 and a molecular weight of 1250.80 g/mol. Its IUPAC name is 2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole.

Molecular Properties

Compound Name2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole
PubChem CID160734975
Molecular FormulaC89H97N6+3
Molecular Weight1250.80 g/mol
Exact Mass1249.78
IUPAC Name2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole
SMILESCc1c(-c2c(-c3ccccc3)c3ccccc3n2C)cccc1-c1cc(C2CCCCC2)cc[n+]1C.Cc1c(-c2c(C)c3ccccc3n2C)cccc1-c1ccc(C2CCCC2)c[n+]1C.Cc1c(-c2cc3ccccc3n2C)cccc1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C34H35N2.C28H31N2.C27H31N2/c1-24-28(32-23-27(21-22-35(32)2)25-13-6-4-7-14-25)18-12-19-29(24)34-33(26-15-8-5-9-16-26)30-17-10-11-20-31(30)36(34)3;1-19-23(26-17-16-22(18-29(26)3)21-10-5-6-11-21)13-9-14-25(19)28-20(2)24-12-7-8-15-27(24)30(28)4;1-19-22(25-16-20(14-15-28(25)5)18-27(2,3)4)11-9-12-23(19)26-17-21-10-7-8-13-24(21)29(26)6/h5,8-12,15-23,25H,4,6-7,13-14H2,1-3H3;7-9,12-18,21H,5-6,10-11H2,1-4H3;7-17H,18H2,1-6H3/q3*+1
InChIKeySYSGLMCLROBFRM-UHFFFAOYSA-N
XLogP21.20
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001250.80
LogP ≤ 521.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole?
The IUPAC name of 2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole (CID 160734975) is 2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole.
What is the SMILES notation for 2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole?
The canonical SMILES for 2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole is Cc1c(-c2c(-c3ccccc3)c3ccccc3n2C)cccc1-c1cc(C2CCCCC2)cc[n+]1C.Cc1c(-c2c(C)c3ccccc3n2C)cccc1-c1ccc(C2CCCC2)c[n+]1C.Cc1c(-c2cc3ccccc3n2C)cccc1-c1cc(CC(C)(C)C)cc[n+]1C.
What is the InChIKey of 2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole?
The InChIKey is SYSGLMCLROBFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N2.C28H31N2.C27H31N2/c1-24-28(32-23-27(21-22-35(32)2)25-13-6-4-7-14-25)18-12-19-29(24)34-33(26-15-8-5-9-16-26)30-17-10-11-20-31(30)36(34)3;1-19-23(26-17-16-22(18-29(26)3)21-10-5-6-11-21)13-9-14-25(19)28-20(2)24-12-7-8-15-27(24)30(28)4;1-19-22(25-16-20(14-15-28(25)5)18-27(2,3)4)11-9-12-23(19)26-17-21-10-7-8-13-24(21)29(26)6/h5,8-12,15-23,25H,4,6-7,13-14H2,1-3H3;7-9,12-18,21H,5-6,10-11H2,1-4H3;7-17H,18H2,1-6H3/q3*+1.
What are the key properties of 2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole?
2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole has a molecular weight of 1250.80 g/mol, XLogP of 21.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclohexyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1-methyl-3-phenylindole;2-[3-(5-cyclopentyl-1-methylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylindole;2-[3-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-methylphenyl]-1-methylindole is sourced from PubChem (CID 160734975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).