N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

C46H90N3O3P — CID 169075524

About N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 169075524) has the molecular formula C46H90N3O3P and a molecular weight of 764.22 g/mol. Its IUPAC name is N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
• PubChem CID: 169075524
• Molecular Formula: C46H90N3O3P
• Molecular Weight: 764.22 g/mol
• Exact Mass: 763.67
• IUPAC Name: N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOP(=O)(OCCCCCCCC/C=C\C/C=C\CCCCC)N(CCCN(C)C)CCCN(C)C
• InChI: InChI=1S/C46H90N3O3P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-51-53(50,49(43-39-41-47(3)4)44-40-42-48(5)6)52-46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h15-18,21-24H,7-14,19-20,25-46H2,1-6H3/b17-15-,18-16-,23-21-,24-22-
• InChIKey: BZFHIHDYRFRVEN-MLLZQYMOSA-N
• XLogP: 13.96
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.22
LogP ≤ 5	13.96
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?

The IUPAC name of N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (CID 169075524) is N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.

What is the SMILES notation for N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?

The canonical SMILES for N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is CCCCC/C=C\C/C=C\CCCCCCCCOP(=O)(OCCCCCCCC/C=C\C/C=C\CCCCC)N(CCCN(C)C)CCCN(C)C.

What is the InChIKey of N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?

The InChIKey is BZFHIHDYRFRVEN-MLLZQYMOSA-N. The full InChI is InChI=1S/C46H90N3O3P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-51-53(50,49(43-39-41-47(3)4)44-40-42-48(5)6)52-46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h15-18,21-24H,7-14,19-20,25-46H2,1-6H3/b17-15-,18-16-,23-21-,24-22-.

What are the key properties of N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?

N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 764.22 g/mol, XLogP of 13.96, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 169075524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).