trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide

C34H70BrN3O5 — CID 19992447

About trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide

trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide (PubChem CID 19992447) has the molecular formula C34H70BrN3O5 and a molecular weight of 680.85 g/mol. Its IUPAC name is trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide.

Molecular Properties

• Compound Name: trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide
• PubChem CID: 19992447
• Molecular Formula: C34H70BrN3O5
• Molecular Weight: 680.85 g/mol
• Exact Mass: 679.45
• IUPAC Name: trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)N(CC(COCCCC[N+](C)(C)C)OC(=O)NC)C(C)C.[Br-]
• InChI: InChI=1S/C34H69N3O5.BrH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-41-34(39)36(31(2)3)29-32(42-33(38)35-4)30-40-27-25-23-26-37(5,6)7;/h31-32H,8-30H2,1-7H3;1H
• InChIKey: XAYZQKPSWFIKMV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide?

The IUPAC name of trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide (CID 19992447) is trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide.

What is the SMILES notation for trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide?

The canonical SMILES for trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide is CCCCCCCCCCCCCCCCCCOC(=O)N(CC(COCCCC[N+](C)(C)C)OC(=O)NC)C(C)C.[Br-].

What is the InChIKey of trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide?

The InChIKey is XAYZQKPSWFIKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69N3O5.BrH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-41-34(39)36(31(2)3)29-32(42-33(38)35-4)30-40-27-25-23-26-37(5,6)7;/h31-32H,8-30H2,1-7H3;1H.

What are the key properties of trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide?

trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide has a molecular weight of 680.85 g/mol, XLogP of 5.33, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide is sourced from PubChem (CID 19992447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).