6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine

C32H33N2+ — CID 123316867

About 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine

6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine (PubChem CID 123316867) has the molecular formula C32H33N2+ and a molecular weight of 445.63 g/mol. Its IUPAC name is 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine.

Molecular Properties

• Compound Name: 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine
• PubChem CID: 123316867
• Molecular Formula: C32H33N2+
• Molecular Weight: 445.63 g/mol
• Exact Mass: 445.26
• IUPAC Name: 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine
• SMILES: C=C(CCC)C1(CC)Cc2ccc(N(c3ccccc3)c3ccccc3)cc2-c2cccc[n+]21
• InChI: InChI=1S/C32H33N2/c1-4-14-25(3)32(5-2)24-26-20-21-29(23-30(26)31-19-12-13-22-33(31)32)34(27-15-8-6-9-16-27)28-17-10-7-11-18-28/h6-13,15-23H,3-5,14,24H2,1-2H3/q+1
• InChIKey: SWOSBOLWNWUMAU-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.63
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine?

The IUPAC name of 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine (CID 123316867) is 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine.

What is the SMILES notation for 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine?

The canonical SMILES for 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine is C=C(CCC)C1(CC)Cc2ccc(N(c3ccccc3)c3ccccc3)cc2-c2cccc[n+]21.

What is the InChIKey of 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine?

The InChIKey is SWOSBOLWNWUMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N2/c1-4-14-25(3)32(5-2)24-26-20-21-29(23-30(26)31-19-12-13-22-33(31)32)34(27-15-8-6-9-16-27)28-17-10-7-11-18-28/h6-13,15-23H,3-5,14,24H2,1-2H3/q+1.

What are the key properties of 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine?

6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine has a molecular weight of 445.63 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-6-pent-1-en-2-yl-N,N-diphenyl-7H-benzo[a]quinolizin-5-ium-10-amine is sourced from PubChem (CID 123316867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).