5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C29H34N+ — CID 140777813

About 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140777813) has the molecular formula C29H34N+ and a molecular weight of 397.60 g/mol. Its IUPAC name is 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 140777813
• Molecular Formula: C29H34N+
• Molecular Weight: 397.60 g/mol
• Exact Mass: 397.27
• IUPAC Name: 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: [2H]C1(c2ccc(-c3ccc(-c4ccccc4C)[n+](C)c3)cc2)CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C29H34N/c1-20-8-6-7-9-25(20)27-15-14-23(19-30(27)5)21-10-12-22(13-11-21)26-18-24-16-17-29(26,4)28(24,2)3/h6-15,19,24,26H,16-18H2,1-5H3/q+1/i26D
• InChIKey: JEAVIXYWLYSGJG-HKAOEGRMSA-N
• XLogP: 7.08
• TPSA: 3.88 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.60
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140777813) is 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C1(c2ccc(-c3ccc(-c4ccccc4C)[n+](C)c3)cc2)CC2CCC1(C)C2(C)C.

What is the InChIKey of 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is JEAVIXYWLYSGJG-HKAOEGRMSA-N. The full InChI is InChI=1S/C29H34N/c1-20-8-6-7-9-25(20)27-15-14-23(19-30(27)5)21-10-12-22(13-11-21)26-18-24-16-17-29(26,4)28(24,2)3/h6-15,19,24,26H,16-18H2,1-5H3/q+1/i26D.

What are the key properties of 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 397.60 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140777813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).