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 dichloride

C34H52Cl2N4O5 — CID 22141786

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 dichloride

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 dichloride (PubChem CID 22141786) has the molecular formula C34H52Cl2N4O5 and a molecular weight of 667.72 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 dichloride.

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 dichloride
• PubChem CID: 22141786
• Molecular Formula: C34H52Cl2N4O5
• Molecular Weight: 667.72 g/mol
• Exact Mass: 666.33
• 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 dichloride
• SMILES: COc1ccc(/C=C/C(=O)NCCC[N+](C)(C)CCOCC[N+](C)(C)CCCNC(=O)/C=C/c2ccc(OC)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C34H50N4O5.2ClH/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;2*1H/b19-13+,20-14+
• InChIKey: PLMVCRGAKDGNEA-HPKCLRQXSA-N
• XLogP: -2.38
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.72
LogP ≤ 5	-2.38
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 dichloride?

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 dichloride (CID 22141786) 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 dichloride.

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 dichloride?

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 dichloride is COc1ccc(/C=C/C(=O)NCCC[N+](C)(C)CCOCC[N+](C)(C)CCCNC(=O)/C=C/c2ccc(OC)cc2)cc1.[Cl-].[Cl-].

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 dichloride?

The InChIKey is PLMVCRGAKDGNEA-HPKCLRQXSA-N. The full InChI is InChI=1S/C34H50N4O5.2ClH/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;2*1H/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 dichloride?

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 dichloride has a molecular weight of 667.72 g/mol, XLogP of -2.38, 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 dichloride is sourced from PubChem (CID 22141786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).