2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine

C41H77N3O2S2 — CID 71491442

About 2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine

2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine (PubChem CID 71491442) has the molecular formula C41H77N3O2S2 and a molecular weight of 708.22 g/mol. Its IUPAC name is 2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine
• PubChem CID: 71491442
• Molecular Formula: C41H77N3O2S2
• Molecular Weight: 708.22 g/mol
• Exact Mass: 707.55
• IUPAC Name: 2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CSSCN=C(N)N)OCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C41H77N3O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37-40(38-47-48-39-44-41(42)43)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40H,3-10,15-16,21-39H2,1-2H3,(H4,42,43,44)/b13-11-,14-12-,19-17-,20-18-
• InChIKey: WGJSHTBRSYYZHE-MAZCIEHSSA-N
• XLogP: 12.63
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.22
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine?

The IUPAC name of 2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine (CID 71491442) is 2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine.

What is the SMILES notation for 2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine?

The canonical SMILES for 2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CSSCN=C(N)N)OCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine?

The InChIKey is WGJSHTBRSYYZHE-MAZCIEHSSA-N. The full InChI is InChI=1S/C41H77N3O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37-40(38-47-48-39-44-41(42)43)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40H,3-10,15-16,21-39H2,1-2H3,(H4,42,43,44)/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of 2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine?

2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine has a molecular weight of 708.22 g/mol, XLogP of 12.63, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyldisulfanyl]methyl]guanidine is sourced from PubChem (CID 71491442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).