2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium

C43H78NO5+ — CID 175883266

About 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium

2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium (PubChem CID 175883266) has the molecular formula C43H78NO5+ and a molecular weight of 689.10 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium.

Molecular Properties

• Compound Name: 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
• PubChem CID: 175883266
• Molecular Formula: C43H78NO5+
• Molecular Weight: 689.10 g/mol
• Exact Mass: 688.59
• IUPAC Name: 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H78NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,45H,4-11,16-17,22-41H2,1-3H3/q+1/b14-12-,15-13-,20-18-,21-19-
• InChIKey: RKELCKNZTIXXJG-QYCRHRGJSA-N
• XLogP: 11.14
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.10
LogP ≤ 5	11.14
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?

The IUPAC name of 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium (CID 175883266) is 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium.

What is the SMILES notation for 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?

The canonical SMILES for 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?

The InChIKey is RKELCKNZTIXXJG-QYCRHRGJSA-N. The full InChI is InChI=1S/C43H78NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,45H,4-11,16-17,22-41H2,1-3H3/q+1/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?

2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium has a molecular weight of 689.10 g/mol, XLogP of 11.14, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium is sourced from PubChem (CID 175883266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).