(Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane

C52H104N2O2 — CID 87879456

About (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane

(Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane (PubChem CID 87879456) has the molecular formula C52H104N2O2 and a molecular weight of 789.42 g/mol. Its IUPAC name is (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane.

Molecular Properties

• Compound Name: (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane
• PubChem CID: 87879456
• Molecular Formula: C52H104N2O2
• Molecular Weight: 789.42 g/mol
• Exact Mass: 788.81
• IUPAC Name: (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane
• SMILES: CCCCC/C=C\C/C=C\CCCCCCC(COC(CCCCCCC/C=C\CCCCCCCC)CCN(CC)CC)C(C)N(CC)CC.CCOCC
• InChI: InChI=1S/C48H94N2O.C4H10O/c1-8-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-48(43-44-49(10-3)11-4)51-45-47(46(7)50(12-5)13-6)41-39-37-35-33-31-29-27-25-23-21-19-17-15-9-2;1-3-5-4-2/h21,23,26-29,46-48H,8-20,22,24-25,30-45H2,1-7H3;3-4H2,1-2H3/b23-21-,28-26-,29-27-
• InChIKey: AFXLJRBQFGTTNS-OKEAAYEDSA-N
• XLogP: 15.95
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.42
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane?

The IUPAC name of (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane (CID 87879456) is (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane.

What is the SMILES notation for (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane?

The canonical SMILES for (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane is CCCCC/C=C\C/C=C\CCCCCCC(COC(CCCCCCC/C=C\CCCCCCCC)CCN(CC)CC)C(C)N(CC)CC.CCOCC.

What is the InChIKey of (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane?

The InChIKey is AFXLJRBQFGTTNS-OKEAAYEDSA-N. The full InChI is InChI=1S/C48H94N2O.C4H10O/c1-8-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-48(43-44-49(10-3)11-4)51-45-47(46(7)50(12-5)13-6)41-39-37-35-33-31-29-27-25-23-21-19-17-15-9-2;1-3-5-4-2/h21,23,26-29,46-48H,8-20,22,24-25,30-45H2,1-7H3;3-4H2,1-2H3/b23-21-,28-26-,29-27-;.

What are the key properties of (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane?

(Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane has a molecular weight of 789.42 g/mol, XLogP of 15.95, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(9Z,12Z)-2-[1-(diethylamino)ethyl]octadeca-9,12-dienoxy]-N,N-diethylicos-11-en-1-amine;ethoxyethane is sourced from PubChem (CID 87879456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).