3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine

C30H39N2O6+ — CID 102532102

About 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine

3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine (PubChem CID 102532102) has the molecular formula C30H39N2O6+ and a molecular weight of 523.65 g/mol. Its IUPAC name is 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine
• PubChem CID: 102532102
• Molecular Formula: C30H39N2O6+
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.28
• IUPAC Name: 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine
• SMILES: NCCC[n+]1ccc(/C=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c2ccccc21
• InChI: InChI=1S/C30H39N2O6/c31-11-3-12-32-13-10-26(27-4-1-2-5-28(27)32)8-6-25-7-9-29-30(24-25)38-23-21-36-19-17-34-15-14-33-16-18-35-20-22-37-29/h1-2,4-10,13,24H,3,11-12,14-23,31H2/q+1/b8-6+
• InChIKey: AGMPOXBWJAKVBF-SOFGYWHQSA-N
• XLogP: 3.48
• TPSA: 85.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine?

The IUPAC name of 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine (CID 102532102) is 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine.

What is the SMILES notation for 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine?

The canonical SMILES for 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine is NCCC[n+]1ccc(/C=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c2ccccc21.

What is the InChIKey of 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine?

The InChIKey is AGMPOXBWJAKVBF-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H39N2O6/c31-11-3-12-32-13-10-26(27-4-1-2-5-28(27)32)8-6-25-7-9-29-30(24-25)38-23-21-36-19-17-34-15-14-33-16-18-35-20-22-37-29/h1-2,4-10,13,24H,3,11-12,14-23,31H2/q+1/b8-6+.

What are the key properties of 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine?

3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine has a molecular weight of 523.65 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine is sourced from PubChem (CID 102532102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).