3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine

C44H82N2O — CID 130459048

About 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine

3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine (PubChem CID 130459048) has the molecular formula C44H82N2O and a molecular weight of 655.15 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine.

Molecular Properties

• Compound Name: 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine
• PubChem CID: 130459048
• Molecular Formula: C44H82N2O
• Molecular Weight: 655.15 g/mol
• Exact Mass: 654.64
• IUPAC Name: 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC1OC1CCN(C)C
• InChI: InChI=1S/C44H82N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-45-44-43(47-44)39-40-46(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-45H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: QAIXZGGHDWZDAH-KWXKLSQISA-N
• XLogP: 13.28
• TPSA: 27.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.15
LogP ≤ 5	13.28
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine?

The IUPAC name of 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine (CID 130459048) is 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine.

What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine?

The canonical SMILES for 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC1OC1CCN(C)C.

What is the InChIKey of 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine?

The InChIKey is QAIXZGGHDWZDAH-KWXKLSQISA-N. The full InChI is InChI=1S/C44H82N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-45-44-43(47-44)39-40-46(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-45H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine?

3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine has a molecular weight of 655.15 g/mol, XLogP of 13.28, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylamino)ethyl]-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]oxiran-2-amine is sourced from PubChem (CID 130459048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).