N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine

C32H63NO2 — CID 118095597

About N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine

N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine (PubChem CID 118095597) has the molecular formula C32H63NO2 and a molecular weight of 493.86 g/mol. Its IUPAC name is N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine.

Molecular Properties

• Compound Name: N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
• PubChem CID: 118095597
• Molecular Formula: C32H63NO2
• Molecular Weight: 493.86 g/mol
• Exact Mass: 493.49
• IUPAC Name: N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(OCCCCCCCCC)C(C)N(C)C
• InChI: InChI=1S/C32H63NO2/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-30-35-32(31(3)33(4)5)34-29-27-25-23-13-11-9-7-2/h14-15,17-18,31-32H,6-13,16,19-30H2,1-5H3/b15-14-,18-17-
• InChIKey: UUWADHKASHSZNW-NFYLBXPESA-N
• XLogP: 9.86
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 27
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.86
LogP ≤ 5	9.86
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?

The IUPAC name of N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine (CID 118095597) is N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine.

What is the SMILES notation for N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?

The canonical SMILES for N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC(OCCCCCCCCC)C(C)N(C)C.

What is the InChIKey of N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?

The InChIKey is UUWADHKASHSZNW-NFYLBXPESA-N. The full InChI is InChI=1S/C32H63NO2/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-30-35-32(31(3)33(4)5)34-29-27-25-23-13-11-9-7-2/h14-15,17-18,31-32H,6-13,16,19-30H2,1-5H3/b15-14-,18-17-.

What are the key properties of N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?

N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine has a molecular weight of 493.86 g/mol, XLogP of 9.86, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine is sourced from PubChem (CID 118095597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).