(13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine

C42H81NO — CID 88968325

About (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine

(13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine (PubChem CID 88968325) has the molecular formula C42H81NO and a molecular weight of 616.12 g/mol. Its IUPAC name is (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine.

Molecular Properties

• Compound Name: (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine
• PubChem CID: 88968325
• Molecular Formula: C42H81NO
• Molecular Weight: 616.12 g/mol
• Exact Mass: 615.63
• IUPAC Name: (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCC(CN(C)C)OCCCCCCCCC(C)C/C=C\CCCCC
• InChI: InChI=1S/C42H81NO/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-30-34-38-42(40-43(4)5)44-39-35-31-27-26-29-33-37-41(3)36-32-28-13-11-9-7-2/h14-15,17-18,28,32,41-42H,6-13,16,19-27,29-31,33-40H2,1-5H3/b15-14-,18-17-,32-28-
• InChIKey: IPPHZBCOVYQEQD-BTQDEUJDSA-N
• XLogP: 13.81
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 35
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.12
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine?

The IUPAC name of (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine (CID 88968325) is (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine.

What is the SMILES notation for (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine?

The canonical SMILES for (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCCCC(CN(C)C)OCCCCCCCCC(C)C/C=C\CCCCC.

What is the InChIKey of (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine?

The InChIKey is IPPHZBCOVYQEQD-BTQDEUJDSA-N. The full InChI is InChI=1S/C42H81NO/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-30-34-38-42(40-43(4)5)44-39-35-31-27-26-29-33-37-41(3)36-32-28-13-11-9-7-2/h14-15,17-18,28,32,41-42H,6-13,16,19-27,29-31,33-40H2,1-5H3/b15-14-,18-17-,32-28-.

What are the key properties of (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine?

(13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine has a molecular weight of 616.12 g/mol, XLogP of 13.81, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine is sourced from PubChem (CID 88968325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).