6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole

C27H31N4+ — CID 160912710

IUPAC6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole
SMILESCc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)cc[n+]1C)Cc1nccn1-2
InChIInChI=1S/C27H31N4/c1-17(2)21-8-7-9-22(18(3)4)26(21)31-13-12-29(6)27(31)23-15-20-16-25-28-10-11-30(25)24(20)14-19(23)5/h7-15,17-18H,16H2,1-6H3/q+1
InChIKeyKWEDXWYYIDGLAQ-UHFFFAOYSA-N
MW411.57 g/mol
LogP5.61
Rot. Bonds4

About 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole

6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole (PubChem CID 160912710) has the molecular formula C27H31N4+ and a molecular weight of 411.57 g/mol. Its IUPAC name is 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole.

Molecular Properties

Compound Name6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole
PubChem CID160912710
Molecular FormulaC27H31N4+
Molecular Weight411.57 g/mol
Exact Mass411.25
IUPAC Name6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole
SMILESCc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)cc[n+]1C)Cc1nccn1-2
InChIInChI=1S/C27H31N4/c1-17(2)21-8-7-9-22(18(3)4)26(21)31-13-12-29(6)27(31)23-15-20-16-25-28-10-11-30(25)24(20)14-19(23)5/h7-15,17-18H,16H2,1-6H3/q+1
InChIKeyKWEDXWYYIDGLAQ-UHFFFAOYSA-N
XLogP5.61
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-methylphenyl)imidazol-3-ium
CID 58240311
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole;2-methyl-1-(7-methyl-4H-imidazo[1,2-a]indol-6-yl)spiro[2H-indole-3,1'-cyclohexane];2-methyl-1-(7-methyl-4H-imidazo[1,2-a]indol-6-yl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane];3-methyl-2-(2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl)-11H-indolo[1,2-a]benzimidazole;3-methyl-2-(2-methylspiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-1-yl)-11H-indolo[1,2-a]benzimidazole;7-methyl-6-(1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-4H-imidazo[1,2-a]indole
CID 162285339
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine
CID 123277893
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene
CID 159409771
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
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 160875014
1-(2,6-diethylphenyl)-3-methyl-2-(2-propan-2-ylphenyl)imidazol-3-ium
CID 144605200
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
2-(3,7-dimethylquinazolin-3-ium-4-yl)-3,4-dimethyl-11H-indolo[1,2-a]benzimidazole;6-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-4H-imidazo[1,2-a]indole;2-(3,7-dimethylquinazolin-3-ium-4-yl)-3-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;6-(3,7-dimethylquinazolin-3-ium-4-yl)-2,7,8-trimethyl-4H-imidazo[1,2-a]indole;3-methyl-4-(7-methyl-4H-imidazo[1,2-a]indol-6-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;3-methyl-2-(3-methylquinazolin-3-ium-4-yl)-11H-indolo[1,2-a]benzimidazole
CID 157408560
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium
CID 164740248
2,4-difluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-6-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;6-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 159684618
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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole?
The IUPAC name of 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) is 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole.
What is the SMILES notation for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole?
The canonical SMILES for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole is Cc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)cc[n+]1C)Cc1nccn1-2.
What is the InChIKey of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole?
The InChIKey is KWEDXWYYIDGLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N4/c1-17(2)21-8-7-9-22(18(3)4)26(21)31-13-12-29(6)27(31)23-15-20-16-25-28-10-11-30(25)24(20)14-19(23)5/h7-15,17-18H,16H2,1-6H3/q+1.
What are the key properties of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole?
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole has a molecular weight of 411.57 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole is sourced from PubChem (CID 160912710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).