2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium

C32H35N2O+ — CID 71575484

About 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium

2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium (PubChem CID 71575484) has the molecular formula C32H35N2O+ and a molecular weight of 463.65 g/mol. Its IUPAC name is 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium.

Molecular Properties

• Compound Name: 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
• PubChem CID: 71575484
• Molecular Formula: C32H35N2O+
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.27
• IUPAC Name: 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
• SMILES: CCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(C)c3n(CCCc3ccccc3)c2c1
• InChI: InChI=1S/C32H35N2O/c1-3-4-22-35-28-17-18-29-30-19-21-33(24-27-14-9-6-10-15-27)25(2)32(30)34(31(29)23-28)20-11-16-26-12-7-5-8-13-26/h5-10,12-15,17-19,21,23H,3-4,11,16,20,22,24H2,1-2H3/q+1
• InChIKey: NRGMPGNBWGKVTM-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 18.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium?

The IUPAC name of 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium (CID 71575484) is 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium.

What is the SMILES notation for 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium?

The canonical SMILES for 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium is CCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(C)c3n(CCCc3ccccc3)c2c1.

What is the InChIKey of 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium?

The InChIKey is NRGMPGNBWGKVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N2O/c1-3-4-22-35-28-17-18-29-30-19-21-33(24-27-14-9-6-10-15-27)25(2)32(30)34(31(29)23-28)20-11-16-26-12-7-5-8-13-26/h5-10,12-15,17-19,21,23H,3-4,11,16,20,22,24H2,1-2H3/q+1.

What are the key properties of 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium?

2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium has a molecular weight of 463.65 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 71575484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).