2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol

C41H78N2O — CID 164814017

About 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol

2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol (PubChem CID 164814017) has the molecular formula C41H78N2O and a molecular weight of 615.09 g/mol. Its IUPAC name is 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol
• PubChem CID: 164814017
• Molecular Formula: C41H78N2O
• Molecular Weight: 615.09 g/mol
• Exact Mass: 614.61
• IUPAC Name: 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN(C)CCO
• InChI: InChI=1S/C41H78N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(39-38-42(3)40-41-44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: WPZBUUAKLRSTEO-QYCRHRGJSA-N
• XLogP: 11.84
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.09
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol?

The IUPAC name of 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol (CID 164814017) is 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol.

What is the SMILES notation for 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol?

The canonical SMILES for 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN(C)CCO.

What is the InChIKey of 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol?

The InChIKey is WPZBUUAKLRSTEO-QYCRHRGJSA-N. The full InChI is InChI=1S/C41H78N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(39-38-42(3)40-41-44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol?

2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol has a molecular weight of 615.09 g/mol, XLogP of 11.84, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol is sourced from PubChem (CID 164814017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).