benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium

C31H39N2O+ — CID 87228789

About benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium

benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium (PubChem CID 87228789) has the molecular formula C31H39N2O+ and a molecular weight of 455.67 g/mol. Its IUPAC name is benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium.

Molecular Properties

• Compound Name: benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium
• PubChem CID: 87228789
• Molecular Formula: C31H39N2O+
• Molecular Weight: 455.67 g/mol
• Exact Mass: 455.31
• IUPAC Name: benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium
• SMILES: CCc1cccc(CC)c1-c1cc(OC)c(C[N+](Cc2ccccc2)=C2CCCCC2)c(C)n1
• InChI: InChI=1S/C31H39N2O/c1-5-25-16-13-17-26(6-2)31(25)29-20-30(34-4)28(23(3)32-29)22-33(27-18-11-8-12-19-27)21-24-14-9-7-10-15-24/h7,9-10,13-17,20H,5-6,8,11-12,18-19,21-22H2,1-4H3/q+1
• InChIKey: LOFMXWCIWDZYQO-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 25.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.67
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium?

The IUPAC name of benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium (CID 87228789) is benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium.

What is the SMILES notation for benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium?

The canonical SMILES for benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium is CCc1cccc(CC)c1-c1cc(OC)c(C[N+](Cc2ccccc2)=C2CCCCC2)c(C)n1.

What is the InChIKey of benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium?

The InChIKey is LOFMXWCIWDZYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N2O/c1-5-25-16-13-17-26(6-2)31(25)29-20-30(34-4)28(23(3)32-29)22-33(27-18-11-8-12-19-27)21-24-14-9-7-10-15-24/h7,9-10,13-17,20H,5-6,8,11-12,18-19,21-22H2,1-4H3/q+1.

What are the key properties of benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium?

benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium has a molecular weight of 455.67 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-cyclohexylidene-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]azanium is sourced from PubChem (CID 87228789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).