3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium

C34H52N4O5+2 — CID 22141787

About 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium

3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium (PubChem CID 22141787) has the molecular formula C34H52N4O5+2 and a molecular weight of 596.81 g/mol. Its IUPAC name is 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
• PubChem CID: 22141787
• Molecular Formula: C34H52N4O5+2
• Molecular Weight: 596.81 g/mol
• Exact Mass: 596.39
• IUPAC Name: 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
• SMILES: COc1ccc(/C=C/C(=O)NCCC[N+](C)(C)CCOCC[N+](C)(C)CCCNC(=O)/C=C/c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H50N4O5/c1-37(2,23-7-21-35-33(39)19-13-29-9-15-31(41-5)16-10-29)25-27-43-28-26-38(3,4)24-8-22-36-34(40)20-14-30-11-17-32(42-6)18-12-30/h9-20H,7-8,21-28H2,1-6H3/p+2/b19-13+,20-14+
• InChIKey: CVDCQOWSBUSSTQ-IWGRKNQJSA-P
• XLogP: 3.61
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.81
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium?

The IUPAC name of 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium (CID 22141787) is 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium.

What is the SMILES notation for 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium?

The canonical SMILES for 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium is COc1ccc(/C=C/C(=O)NCCC[N+](C)(C)CCOCC[N+](C)(C)CCCNC(=O)/C=C/c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium?

The InChIKey is CVDCQOWSBUSSTQ-IWGRKNQJSA-P. The full InChI is InChI=1S/C34H50N4O5/c1-37(2,23-7-21-35-33(39)19-13-29-9-15-31(41-5)16-10-29)25-27-43-28-26-38(3,4)24-8-22-36-34(40)20-14-30-11-17-32(42-6)18-12-30/h9-20H,7-8,21-28H2,1-6H3/p+2/b19-13+,20-14+.

What are the key properties of 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium?

3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium has a molecular weight of 596.81 g/mol, XLogP of 3.61, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 22141787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).