6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine

C31H36N3+ — CID 123277893

IUPAC6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine
SMILESCc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)cc[n+]1C)-c1cccnc1C2(C)C
InChIInChI=1S/C31H36N3/c1-19(2)22-11-9-12-23(20(3)4)28(22)34-16-15-33(8)30(34)25-18-26-24-13-10-14-32-29(24)31(6,7)27(26)17-21(25)5/h9-20H,1-8H3/q+1
InChIKeyGRDYMGOJCXQZGU-UHFFFAOYSA-N
MW450.65 g/mol
LogP7.23
Rot. Bonds4

About 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine

6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine (PubChem CID 123277893) has the molecular formula C31H36N3+ and a molecular weight of 450.65 g/mol. Its IUPAC name is 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine.

Molecular Properties

Compound Name6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine
PubChem CID123277893
Molecular FormulaC31H36N3+
Molecular Weight450.65 g/mol
Exact Mass450.29
IUPAC Name6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine
SMILESCc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)cc[n+]1C)-c1cccnc1C2(C)C
InChIInChI=1S/C31H36N3/c1-19(2)22-11-9-12-23(20(3)4)28(22)34-16-15-33(8)30(34)25-18-26-24-13-10-14-32-29(24)31(6,7)27(26)17-21(25)5/h9-20H,1-8H3/q+1
InChIKeyGRDYMGOJCXQZGU-UHFFFAOYSA-N
XLogP7.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
CID 160912710
7,9,9-trimethyl-6-(2-methylisoquinolin-2-ium-3-yl)indeno[2,1-b]pyridine
CID 123908447
1-methyl-2-(2,9,9-trimethyl-8-propan-2-ylfluoren-3-yl)pyridin-1-ium
CID 162062988
8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium
CID 140877720
6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
CID 123974554
1-(2,6-diethylphenyl)-3-methyl-2-(2-propan-2-ylphenyl)imidazol-3-ium
CID 144605200
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
8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine
CID 158745457
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine?
The IUPAC name of 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) is 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine.
What is the SMILES notation for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine?
The canonical SMILES for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine is Cc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)cc[n+]1C)-c1cccnc1C2(C)C.
What is the InChIKey of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine?
The InChIKey is GRDYMGOJCXQZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N3/c1-19(2)22-11-9-12-23(20(3)4)28(22)34-16-15-33(8)30(34)25-18-26-24-13-10-14-32-29(24)31(6,7)27(26)17-21(25)5/h9-20H,1-8H3/q+1.
What are the key properties of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine?
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine has a molecular weight of 450.65 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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]-7,9,9-trimethylindeno[2,1-b]pyridine is sourced from PubChem (CID 123277893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).