1-S,4-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] (E)-2-methylbut-2-enebis(thioate)

C61H104N2O6S2 — CID 164846848

About 1-S,4-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] (E)-2-methylbut-2-enebis(thioate)

1-S,4-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] (E)-2-methylbut-2-enebis(thioate) (PubChem CID 164846848) has the molecular formula C61H104N2O6S2 and a molecular weight of 1025.64 g/mol. Its IUPAC name is 1-S,4-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] (E)-2-methylbut-2-enebis(thioate).

Molecular Properties

• Compound Name: 1-S,4-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] (E)-2-methylbut-2-enebis(thioate)
• PubChem CID: 164846848
• Molecular Formula: C61H104N2O6S2
• Molecular Weight: 1025.64 g/mol
• Exact Mass: 1024.73
• IUPAC Name: 1-S,4-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] (E)-2-methylbut-2-enebis(thioate)
• SMILES: CCCCC/C=C\C/C=C\CC(O)CN(CCSC(=O)/C=C(\C)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/C61H104N2O6S2/c1-6-10-14-18-22-26-30-34-38-42-56(64)51-62(52-57(65)43-39-35-31-27-23-19-15-11-7-2)46-48-70-60(68)50-55(5)61(69)71-49-47-63(53-58(66)44-40-36-32-28-24-20-16-12-8-3)54-59(67)45-41-37-33-29-25-21-17-13-9-4/h22-29,34-41,50,56-59,64-67H,6-21,30-33,42-49,51-54H2,1-5H3/b26-22-,27-23-,28-24-,29-25-,38-34-,39-35-,40-36-,41-37-,55-50+
• InChIKey: ZFKDITYCMOZSEE-SRHVJEDVSA-N
• XLogP: 14.39
• TPSA: 121.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.64
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-S,4-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] (E)-2-methylbut-2-enebis(thioate) (CID 164846848) is 1-S,4-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] (E)-2-methylbut-2-enebis(thioate).

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

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

The InChIKey is ZFKDITYCMOZSEE-SRHVJEDVSA-N. The full InChI is InChI=1S/C61H104N2O6S2/c1-6-10-14-18-22-26-30-34-38-42-56(64)51-62(52-57(65)43-39-35-31-27-23-19-15-11-7-2)46-48-70-60(68)50-55(5)61(69)71-49-47-63(53-58(66)44-40-36-32-28-24-20-16-12-8-3)54-59(67)45-41-37-33-29-25-21-17-13-9-4/h22-29,34-41,50,56-59,64-67H,6-21,30-33,42-49,51-54H2,1-5H3/b26-22-,27-23-,28-24-,29-25-,38-34-,39-35-,40-36-,41-37-,55-50+.

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

1-S,4-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] (E)-2-methylbut-2-enebis(thioate) has a molecular weight of 1025.64 g/mol, XLogP of 14.39, 48 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-S,4-S-bis[2-[bis[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]ethyl] (E)-2-methylbut-2-enebis(thioate) is sourced from PubChem (CID 164846848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).