(Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine

C44H88N2O — CID 87698002

About (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine

(Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine (PubChem CID 87698002) has the molecular formula C44H88N2O and a molecular weight of 661.20 g/mol. Its IUPAC name is (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine.

Molecular Properties

• Compound Name: (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine
• PubChem CID: 87698002
• Molecular Formula: C44H88N2O
• Molecular Weight: 661.20 g/mol
• Exact Mass: 660.69
• IUPAC Name: (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine
• SMILES: CCCCCCCC/C=C\CCCCCCC(COCC(CCCCCC/C=C\CCCCCCCC)C(C)N(C)C)C(C)N(C)C
• InChI: InChI=1S/C44H88N2O/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41(3)45(5)6)39-47-40-44(42(4)46(7)8)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h23-26,41-44H,9-22,27-40H2,1-8H3/b25-23-,26-24-
• InChIKey: RSPXPPVCGBEYGU-YPAXQUSRSA-N
• XLogP: 13.43
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.20
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
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 (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine?

The IUPAC name of (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine (CID 87698002) is (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine.

What is the SMILES notation for (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine?

The canonical SMILES for (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine is CCCCCCCC/C=C\CCCCCCC(COCC(CCCCCC/C=C\CCCCCCCC)C(C)N(C)C)C(C)N(C)C.

What is the InChIKey of (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine?

The InChIKey is RSPXPPVCGBEYGU-YPAXQUSRSA-N. The full InChI is InChI=1S/C44H88N2O/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41(3)45(5)6)39-47-40-44(42(4)46(7)8)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h23-26,41-44H,9-22,27-40H2,1-8H3/b25-23-,26-24-.

What are the key properties of (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine?

(Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine has a molecular weight of 661.20 g/mol, XLogP of 13.43, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[(Z)-2-[1-(dimethylamino)ethyl]octadec-9-enoxy]methyl]-N,N-dimethylnonadec-10-en-2-amine is sourced from PubChem (CID 87698002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).