1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium

C27H32N3+ — CID 123135867

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium
SMILESCc1ccccc1-c1ccc2c(nc(C)n2-c2c(C(C)C)cccc2C(C)C)[n+]1C
InChIInChI=1S/C27H32N3/c1-17(2)21-13-10-14-22(18(3)4)26(21)30-20(6)28-27-25(30)16-15-24(29(27)7)23-12-9-8-11-19(23)5/h8-18H,1-7H3/q+1
InChIKeyCRFJKFGYXLMZMR-UHFFFAOYSA-N
MW398.57 g/mol
LogP6.38
Rot. Bonds4

About 1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium

1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium (PubChem CID 123135867) has the molecular formula C27H32N3+ and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium
PubChem CID123135867
Molecular FormulaC27H32N3+
Molecular Weight398.57 g/mol
Exact Mass398.26
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium
SMILESCc1ccccc1-c1ccc2c(nc(C)n2-c2c(C(C)C)cccc2C(C)C)[n+]1C
InChIInChI=1S/C27H32N3/c1-17(2)21-13-10-14-22(18(3)4)26(21)30-20(6)28-27-25(30)16-15-24(29(27)7)23-12-9-8-11-19(23)5/h8-18H,1-7H3/q+1
InChIKeyCRFJKFGYXLMZMR-UHFFFAOYSA-N
XLogP6.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-4-methyl-5-(2-methylphenyl)-1-phenylimidazo[4,5-b]pyridin-4-ium
CID 123545957
1-methyl-2-(2-methylphenyl)-7-(2-methylpropyl)-1,8-naphthyridin-1-ium
CID 123928150
12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene
CID 158505388
3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 118676593
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158504718
1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
CID 140847321
2-ethyl-4-methyl-1-phenyl-5-(2,3,5-trimethylphenyl)imidazo[4,5-b]pyridin-4-ium
CID 123964465
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)benzimidazole
CID 170293664
3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
CID 140861435
2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium
CID 157436828
3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole
CID 90190715

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium (CID 123135867) is 1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium is Cc1ccccc1-c1ccc2c(nc(C)n2-c2c(C(C)C)cccc2C(C)C)[n+]1C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium?
The InChIKey is CRFJKFGYXLMZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3/c1-17(2)21-13-10-14-22(18(3)4)26(21)30-20(6)28-27-25(30)16-15-24(29(27)7)23-12-9-8-11-19(23)5/h8-18H,1-7H3/q+1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium?
1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium has a molecular weight of 398.57 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium is sourced from PubChem (CID 123135867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).