5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole

C31H33N4+ — CID 158354033

IUPAC5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole
SMILESCc1ccc2c(c1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)Cc1nccn1-2
InChIInChI=1S/C31H33N4/c1-19(2)22-10-9-11-23(20(3)4)30(22)35-27-13-8-7-12-26(27)33(6)31(35)29-21(5)14-15-25-24(29)18-28-32-16-17-34(25)28/h7-17,19-20H,18H2,1-6H3/q+1
InChIKeyLSEOXVGVQZNRHR-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.77
Rot. Bonds4

About 5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole

5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole (PubChem CID 158354033) has the molecular formula C31H33N4+ and a molecular weight of 461.63 g/mol. Its IUPAC name is 5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole.

Molecular Properties

Compound Name5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole
PubChem CID158354033
Molecular FormulaC31H33N4+
Molecular Weight461.63 g/mol
Exact Mass461.27
IUPAC Name5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole
SMILESCc1ccc2c(c1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)Cc1nccn1-2
InChIInChI=1S/C31H33N4/c1-19(2)22-10-9-11-23(20(3)4)30(22)35-27-13-8-7-12-26(27)33(6)31(35)29-21(5)14-15-25-24(29)18-28-32-16-17-34(25)28/h7-17,19-20H,18H2,1-6H3/q+1
InChIKeyLSEOXVGVQZNRHR-UHFFFAOYSA-N
XLogP6.77
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(1-methylpyrrol-2-yl)benzimidazol-3-ium
CID 140884129
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 161414113
2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847204
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine
CID 140708275
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole
CID 160912710
1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium
CID 169300916
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
CID 123143746
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464347
2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464529

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole?
The IUPAC name of 5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole (CID 158354033) is 5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole.
What is the SMILES notation for 5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole?
The canonical SMILES for 5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole is Cc1ccc2c(c1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)Cc1nccn1-2.
What is the InChIKey of 5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole?
The InChIKey is LSEOXVGVQZNRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N4/c1-19(2)22-10-9-11-23(20(3)4)30(22)35-27-13-8-7-12-26(27)33(6)31(35)29-21(5)14-15-25-24(29)18-28-32-16-17-34(25)28/h7-17,19-20H,18H2,1-6H3/q+1.
What are the key properties of 5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole?
5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole has a molecular weight of 461.63 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole is sourced from PubChem (CID 158354033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).