2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine

C38H73NO2S4 — CID 163386001

About 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine

2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine (PubChem CID 163386001) has the molecular formula C38H73NO2S4 and a molecular weight of 704.28 g/mol. Its IUPAC name is 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine.

Molecular Properties

• Compound Name: 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine
• PubChem CID: 163386001
• Molecular Formula: C38H73NO2S4
• Molecular Weight: 704.28 g/mol
• Exact Mass: 703.45
• IUPAC Name: 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine
• SMILES: CCCCCCCC/C=C\CCSSCCCCC1(CCCCSSCC/C=C\CCCCCCCC)OCC(CCNC)O1
• InChI: InChI=1S/C38H73NO2S4/c1-4-6-8-10-12-14-16-18-20-24-32-42-44-34-26-22-29-38(40-36-37(41-38)28-31-39-3)30-23-27-35-45-43-33-25-21-19-17-15-13-11-9-7-5-2/h18-21,37,39H,4-17,22-36H2,1-3H3/b20-18-,21-19-
• InChIKey: CQTFKZFQWJNULT-AUYXYSRISA-N
• XLogP: 13.20
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.28
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine?

The IUPAC name of 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine (CID 163386001) is 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine.

What is the SMILES notation for 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine?

The canonical SMILES for 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine is CCCCCCCC/C=C\CCSSCCCCC1(CCCCSSCC/C=C\CCCCCCCC)OCC(CCNC)O1.

What is the InChIKey of 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine?

The InChIKey is CQTFKZFQWJNULT-AUYXYSRISA-N. The full InChI is InChI=1S/C38H73NO2S4/c1-4-6-8-10-12-14-16-18-20-24-32-42-44-34-26-22-29-38(40-36-37(41-38)28-31-39-3)30-23-27-35-45-43-33-25-21-19-17-15-13-11-9-7-5-2/h18-21,37,39H,4-17,22-36H2,1-3H3/b20-18-,21-19-.

What are the key properties of 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine?

2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine has a molecular weight of 704.28 g/mol, XLogP of 13.20, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine is sourced from PubChem (CID 163386001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).