4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C29H32N+ — CID 140777868

IUPAC4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc[n+]1C
InChIInChI=1S/C29H32N/c1-20-5-3-4-6-27(20)28-16-25(11-12-30(28)2)24-7-9-26(10-8-24)29-17-21-13-22(18-29)15-23(14-21)19-29/h3-12,16,21-23H,13-15,17-19H2,1-2H3/q+1
InChIKeyRQHRBPOGYXFNFD-UHFFFAOYSA-N
MW394.58 g/mol
LogP6.62
Rot. Bonds3

About 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140777868) has the molecular formula C29H32N+ and a molecular weight of 394.58 g/mol. Its IUPAC name is 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140777868
Molecular FormulaC29H32N+
Molecular Weight394.58 g/mol
Exact Mass394.25
IUPAC Name4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc[n+]1C
InChIInChI=1S/C29H32N/c1-20-5-3-4-6-27(20)28-16-25(11-12-30(28)2)24-7-9-26(10-8-24)29-17-21-13-22(18-29)15-23(14-21)19-29/h3-12,16,21-23H,13-15,17-19H2,1-2H3/q+1
InChIKeyRQHRBPOGYXFNFD-UHFFFAOYSA-N
XLogP6.62
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-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

4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166564143
4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777994
4-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166563835
4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 170089897
1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
CID 58421065
4-(1,8-dideuterio-11-phenyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140861393
4-[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 161092221
1-methyl-4-(11-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-2-(2-methylphenyl)pyridin-1-ium
CID 140861442
4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 123488433
1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane
CID 86630166
1-methyl-2-(2-methylphenyl)-4-spiro[1,3-dihydroindene-2,1'-cyclohexane]-5-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-spiro[1,3-dihydroindene-2,1'-cyclopentane]-5-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclopentane]-2-ylpyridin-1-ium
CID 160943375
4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140869268

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140777868) is 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc[n+]1C.
What is the InChIKey of 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is RQHRBPOGYXFNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N/c1-20-5-3-4-6-27(20)28-16-25(11-12-30(28)2)24-7-9-26(10-8-24)29-17-21-13-22(18-29)15-23(14-21)19-29/h3-12,16,21-23H,13-15,17-19H2,1-2H3/q+1.
What are the key properties of 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 394.58 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140777868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).