2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium

C30H60NO6+ — CID 86278329

About 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium

2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium (PubChem CID 86278329) has the molecular formula C30H60NO6+ and a molecular weight of 530.81 g/mol. Its IUPAC name is 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium
• PubChem CID: 86278329
• Molecular Formula: C30H60NO6+
• Molecular Weight: 530.81 g/mol
• Exact Mass: 530.44
• IUPAC Name: 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC[N+](CCCOCCO)(CCOCCO)CC(O)CO
• InChI: InChI=1S/C30H60NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-31(28-30(35)29-34,21-25-37-27-23-33)20-18-24-36-26-22-32/h6-7,9-10,30,32-35H,2-5,8,11-29H2,1H3/q+1/b7-6-,10-9-
• InChIKey: DZBHCQXZLQDKEU-HZJYTTRNSA-N
• XLogP: 4.38
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.81
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium?

The IUPAC name of 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium (CID 86278329) is 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium.

What is the SMILES notation for 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium?

The canonical SMILES for 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium is CCCCC/C=C\C/C=C\CCCCCCCC[N+](CCCOCCO)(CCOCCO)CC(O)CO.

What is the InChIKey of 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium?

The InChIKey is DZBHCQXZLQDKEU-HZJYTTRNSA-N. The full InChI is InChI=1S/C30H60NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-31(28-30(35)29-34,21-25-37-27-23-33)20-18-24-36-26-22-32/h6-7,9-10,30,32-35H,2-5,8,11-29H2,1H3/q+1/b7-6-,10-9-.

What are the key properties of 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium?

2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium has a molecular weight of 530.81 g/mol, XLogP of 4.38, 29 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium is sourced from PubChem (CID 86278329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).