N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine

C47H88N2O2 — CID 68661444

About N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine

N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine (PubChem CID 68661444) has the molecular formula C47H88N2O2 and a molecular weight of 713.23 g/mol. Its IUPAC name is N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine.

Molecular Properties

• Compound Name: N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
• PubChem CID: 68661444
• Molecular Formula: C47H88N2O2
• Molecular Weight: 713.23 g/mol
• Exact Mass: 712.68
• IUPAC Name: N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\C/C=C\CCCCC)N(C)CCCN1CCCC1
• InChI: InChI=1S/C47H88N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-43-50-45-47(48(3)39-38-42-49-40-34-35-41-49)46-51-44-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,47H,4-11,16-17,22-46H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: ZYMSVRAILKNISR-QYCRHRGJSA-N
• XLogP: 13.43
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.23
LogP ≤ 5	13.43
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 N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine?

The IUPAC name of N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine (CID 68661444) is N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine.

What is the SMILES notation for N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine?

The canonical SMILES for N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\C/C=C\CCCCC)N(C)CCCN1CCCC1.

What is the InChIKey of N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine?

The InChIKey is ZYMSVRAILKNISR-QYCRHRGJSA-N. The full InChI is InChI=1S/C47H88N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-43-50-45-47(48(3)39-38-42-49-40-34-35-41-49)46-51-44-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,47H,4-11,16-17,22-46H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine?

N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine has a molecular weight of 713.23 g/mol, XLogP of 13.43, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine is sourced from PubChem (CID 68661444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).