2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene

C33H34N2+2 — CID 123990702

About 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene

2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene (PubChem CID 123990702) has the molecular formula C33H34N2+2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene.

Molecular Properties

• Compound Name: 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene
• PubChem CID: 123990702
• Molecular Formula: C33H34N2+2
• Molecular Weight: 458.65 g/mol
• Exact Mass: 458.27
• IUPAC Name: 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene
• SMILES: CCC1(CC)CC(C[n+]2ccccc2-c2ccccc2C)c2cccc3ccc4ccc[n+]1c4c23
• InChI: InChI=1S/C33H34N2/c1-4-33(5-2)22-27(23-34-20-9-8-17-30(34)28-15-7-6-12-24(28)3)29-16-10-13-25-18-19-26-14-11-21-35(33)32(26)31(25)29/h6-21,27H,4-5,22-23H2,1-3H3/q+2
• InChIKey: BKRREKNEEXVABF-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 7.76 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.65
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene?

The IUPAC name of 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene (CID 123990702) is 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene.

What is the SMILES notation for 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene?

The canonical SMILES for 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene is CCC1(CC)CC(C[n+]2ccccc2-c2ccccc2C)c2cccc3ccc4ccc[n+]1c4c23.

What is the InChIKey of 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene?

The InChIKey is BKRREKNEEXVABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2/c1-4-33(5-2)22-27(23-34-20-9-8-17-30(34)28-15-7-6-12-24(28)3)29-16-10-13-25-18-19-26-14-11-21-35(33)32(26)31(25)29/h6-21,27H,4-5,22-23H2,1-3H3/q+2.

What are the key properties of 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene?

2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene has a molecular weight of 458.65 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diethyl-4-[[2-(2-methylphenyl)pyridin-1-ium-1-yl]methyl]-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene is sourced from PubChem (CID 123990702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).