2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide

C34H67BrN2O4 — CID 90259783

About 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide

2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide (PubChem CID 90259783) has the molecular formula C34H67BrN2O4 and a molecular weight of 647.82 g/mol. Its IUPAC name is 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide.

Molecular Properties

• Compound Name: 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide
• PubChem CID: 90259783
• Molecular Formula: C34H67BrN2O4
• Molecular Weight: 647.82 g/mol
• Exact Mass: 646.43
• IUPAC Name: 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCCOCCOC(=O)CCN1CC[N+](C)(CCCC)CC1.[Br-]
• InChI: InChI=1S/C34H67N2O4.BrH/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-38-30-31-39-32-33-40-34(37)22-23-35-24-27-36(3,28-25-35)26-7-5-2;/h13-14H,4-12,15-33H2,1-3H3;1H/q+1;/p-1/b14-13-
• InChIKey: OFXUMKKXAWVIRP-HPWRNOGASA-M
• XLogP: 4.56
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide?

The IUPAC name of 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide (CID 90259783) is 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide.

What is the SMILES notation for 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide?

The canonical SMILES for 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide is CCCCCCCC/C=C\CCCCCCCCOCCOCCOC(=O)CCN1CC[N+](C)(CCCC)CC1.[Br-].

What is the InChIKey of 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide?

The InChIKey is OFXUMKKXAWVIRP-HPWRNOGASA-M. The full InChI is InChI=1S/C34H67N2O4.BrH/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-38-30-31-39-32-33-40-34(37)22-23-35-24-27-36(3,28-25-35)26-7-5-2;/h13-14H,4-12,15-33H2,1-3H3;1H/q+1;/p-1/b14-13-;.

What are the key properties of 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide?

2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide has a molecular weight of 647.82 g/mol, XLogP of 4.56, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethyl 3-(4-butyl-4-methylpiperazin-4-ium-1-yl)propanoate bromide is sourced from PubChem (CID 90259783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).