2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium

C110H121N12+9 — CID 160978174

IUPAC2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(-c3cc(-c4ccccc4)cc[n+]3C)[n+]2C)[n+](C)c2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(-c3ccc(-c4ccccc4)c[n+]3C)[n+]2C)[n+](C)c2ccccc21.CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1-c1cccc(-c2ccc(-c3ccccc3)c[n+]2C)[n+]1C
InChIInChI=1S/2C38H41N4.C34H39N4/c1-26(2)30-17-13-18-31(27(3)4)37(30)42-35-20-12-11-19-34(35)41(7)38(42)36-22-14-21-33(40(36)6)32-24-23-29(25-39(32)5)28-15-9-8-10-16-28;1-26(2)30-17-13-18-31(27(3)4)37(30)42-34-20-12-11-19-32(34)41(7)38(42)35-22-14-21-33(40(35)6)36-25-29(23-24-39(36)5)28-15-9-8-10-16-28;1-24(2)28-15-11-16-29(25(3)4)33(28)38-22-21-35(5)34(38)32-18-12-17-31(37(32)7)30-20-19-27(23-36(30)6)26-13-9-8-10-14-26/h2*8-27H,1-7H3;8-25H,1-7H3/q3*+3
InChIKeyBWNPDLYLDOARAG-UHFFFAOYSA-N
MW1611.26 g/mol
LogP20.90
Rot. Bonds18

About 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium

2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium (PubChem CID 160978174) has the molecular formula C110H121N12+9 and a molecular weight of 1611.26 g/mol. Its IUPAC name is 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium.

Molecular Properties

Compound Name2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium
PubChem CID160978174
Molecular FormulaC110H121N12+9
Molecular Weight1611.26 g/mol
Exact Mass1609.98
IUPAC Name2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(-c3cc(-c4ccccc4)cc[n+]3C)[n+]2C)[n+](C)c2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(-c3ccc(-c4ccccc4)c[n+]3C)[n+]2C)[n+](C)c2ccccc21.CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1-c1cccc(-c2ccc(-c3ccccc3)c[n+]2C)[n+]1C
InChIInChI=1S/2C38H41N4.C34H39N4/c1-26(2)30-17-13-18-31(27(3)4)37(30)42-35-20-12-11-19-34(35)41(7)38(42)36-22-14-21-33(40(36)6)32-24-23-29(25-39(32)5)28-15-9-8-10-16-28;1-26(2)30-17-13-18-31(27(3)4)37(30)42-34-20-12-11-19-32(34)41(7)38(42)35-22-14-21-33(40(35)6)36-25-29(23-24-39(36)5)28-15-9-8-10-16-28;1-24(2)28-15-11-16-29(25(3)4)33(28)38-22-21-35(5)34(38)32-18-12-17-31(37(32)7)30-20-19-27(23-36(30)6)26-13-9-8-10-14-26/h2*8-27H,1-7H3;8-25H,1-7H3/q3*+3
InChIKeyBWNPDLYLDOARAG-UHFFFAOYSA-N
XLogP20.90
TPSA49.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001611.26
LogP ≤ 520.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium with MolForge

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Related Compounds

3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium
CID 123653165
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-3-methylbenzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-3-methylimidazol-3-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]pyridin-1-ium
CID 159722101
2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium
CID 158147973
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(1-methylpyrrol-2-yl)benzimidazol-3-ium
CID 140884129
2-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 153489169
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium
CID 152918813
9-methyl-3-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-3-yl]carbazole
CID 58435192
5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium]
CID 140782067
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-phenyl-3H-indol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]imidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158385132
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium
CID 164740248
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium?
The IUPAC name of 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium (CID 160978174) is 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium.
What is the SMILES notation for 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium?
The canonical SMILES for 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium is CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(-c3cc(-c4ccccc4)cc[n+]3C)[n+]2C)[n+](C)c2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(-c3ccc(-c4ccccc4)c[n+]3C)[n+]2C)[n+](C)c2ccccc21.CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1-c1cccc(-c2ccc(-c3ccccc3)c[n+]2C)[n+]1C.
What is the InChIKey of 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium?
The InChIKey is BWNPDLYLDOARAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H41N4.C34H39N4/c1-26(2)30-17-13-18-31(27(3)4)37(30)42-35-20-12-11-19-34(35)41(7)38(42)36-22-14-21-33(40(36)6)32-24-23-29(25-39(32)5)28-15-9-8-10-16-28;1-26(2)30-17-13-18-31(27(3)4)37(30)42-34-20-12-11-19-32(34)41(7)38(42)35-22-14-21-33(40(35)6)36-25-29(23-24-39(36)5)28-15-9-8-10-16-28;1-24(2)28-15-11-16-29(25(3)4)33(28)38-22-21-35(5)34(38)32-18-12-17-31(37(32)7)30-20-19-27(23-36(30)6)26-13-9-8-10-14-26/h2*8-27H,1-7H3;8-25H,1-7H3/q3*+3.
What are the key properties of 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium?
2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium has a molecular weight of 1611.26 g/mol, XLogP of 20.90, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium is sourced from PubChem (CID 160978174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).