1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate)

C61H104N2O7S2 — CID 164846821

About 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate)

1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate) (PubChem CID 164846821) has the molecular formula C61H104N2O7S2 and a molecular weight of 1041.64 g/mol. Its IUPAC name is 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate).

Molecular Properties

• Compound Name: 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate)
• PubChem CID: 164846821
• Molecular Formula: C61H104N2O7S2
• Molecular Weight: 1041.64 g/mol
• Exact Mass: 1040.73
• IUPAC Name: 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate)
• SMILES: CCCCC/C=C\C/C=C\CC(O)CN(CCSC(=O)C(C(C)=O)C(=O)SCCN(CC(O)C/C=C\C/C=C\CCCCC)CC(O)C/C=C\C/C=C\CCCCC)CC(O)C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C61H104N2O7S2/c1-6-10-14-18-22-26-30-34-38-42-55(65)50-62(51-56(66)43-39-35-31-27-23-19-15-11-7-2)46-48-71-60(69)59(54(5)64)61(70)72-49-47-63(52-57(67)44-40-36-32-28-24-20-16-12-8-3)53-58(68)45-41-37-33-29-25-21-17-13-9-4/h22-29,34-41,55-59,65-68H,6-21,30-33,42-53H2,1-5H3/b26-22-,27-23-,28-24-,29-25-,38-34-,39-35-,40-36-,41-37-
• InChIKey: LKGKPBIZOQJXCQ-JKEPZFAWSA-N
• XLogP: 13.65
• TPSA: 138.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 49
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.64
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate)?

The IUPAC name of 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate) (CID 164846821) is 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate).

What is the SMILES notation for 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate)?

The canonical SMILES for 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate) is CCCCC/C=C\C/C=C\CC(O)CN(CCSC(=O)C(C(C)=O)C(=O)SCCN(CC(O)C/C=C\C/C=C\CCCCC)CC(O)C/C=C\C/C=C\CCCCC)CC(O)C/C=C\C/C=C\CCCCC.

What is the InChIKey of 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate)?

The InChIKey is LKGKPBIZOQJXCQ-JKEPZFAWSA-N. The full InChI is InChI=1S/C61H104N2O7S2/c1-6-10-14-18-22-26-30-34-38-42-55(65)50-62(51-56(66)43-39-35-31-27-23-19-15-11-7-2)46-48-71-60(69)59(54(5)64)61(70)72-49-47-63(52-57(67)44-40-36-32-28-24-20-16-12-8-3)53-58(68)45-41-37-33-29-25-21-17-13-9-4/h22-29,34-41,55-59,65-68H,6-21,30-33,42-53H2,1-5H3/b26-22-,27-23-,28-24-,29-25-,38-34-,39-35-,40-36-,41-37-.

What are the key properties of 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate)?

1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate) has a molecular weight of 1041.64 g/mol, XLogP of 13.65, 49 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-S,3-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] 2-acetylpropanebis(thioate) is sourced from PubChem (CID 164846821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).