N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine

C41H78N2 — CID 58069474

About N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine

N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine (PubChem CID 58069474) has the molecular formula C41H78N2 and a molecular weight of 599.09 g/mol. Its IUPAC name is N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine
• PubChem CID: 58069474
• Molecular Formula: C41H78N2
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.62
• IUPAC Name: N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)CCN
• InChI: InChI=1S/C41H78N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-43(3)39-38-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41H,4-11,16-17,22-40,42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: XBCQKSHVMUNLCU-QYCRHRGJSA-N
• XLogP: 12.90
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 34
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	1
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 N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine?

The IUPAC name of N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine (CID 58069474) is N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine.

What is the SMILES notation for N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine?

The canonical SMILES for N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)CCN.

What is the InChIKey of N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine?

The InChIKey is XBCQKSHVMUNLCU-QYCRHRGJSA-N. The full InChI is InChI=1S/C41H78N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-43(3)39-38-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41H,4-11,16-17,22-40,42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine?

N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine has a molecular weight of 599.09 g/mol, XLogP of 12.90, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N'-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]ethane-1,2-diamine is sourced from PubChem (CID 58069474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).