2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine

C42H80N4 — CID 58069504

About 2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine

2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine (PubChem CID 58069504) has the molecular formula C42H80N4 and a molecular weight of 641.13 g/mol. Its IUPAC name is 2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine
• PubChem CID: 58069504
• Molecular Formula: C42H80N4
• Molecular Weight: 641.13 g/mol
• Exact Mass: 640.64
• IUPAC Name: 2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)CCN=C(N)N
• InChI: InChI=1S/C42H80N4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-46(3)39-38-45-42(43)44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41H,4-11,16-17,22-40H2,1-3H3,(H4,43,44,45)/b14-12-,15-13-,20-18-,21-19-
• InChIKey: FJODNHGOBDWIHG-QYCRHRGJSA-N
• XLogP: 12.22
• TPSA: 67.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.13
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine?

The IUPAC name of 2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine (CID 58069504) is 2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine.

What is the SMILES notation for 2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine?

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

What is the InChIKey of 2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine?

The InChIKey is FJODNHGOBDWIHG-QYCRHRGJSA-N. The full InChI is InChI=1S/C42H80N4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-46(3)39-38-45-42(43)44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41H,4-11,16-17,22-40H2,1-3H3,(H4,43,44,45)/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of 2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine?

2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine has a molecular weight of 641.13 g/mol, XLogP of 12.22, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[methyl-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]amino]ethyl]guanidine is sourced from PubChem (CID 58069504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).