1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate

C41H82N2O4S6 — CID 171808837

About 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate

1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate (PubChem CID 171808837) has the molecular formula C41H82N2O4S6 and a molecular weight of 859.52 g/mol. Its IUPAC name is 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate.

Molecular Properties

• Compound Name: 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
• PubChem CID: 171808837
• Molecular Formula: C41H82N2O4S6
• Molecular Weight: 859.52 g/mol
• Exact Mass: 858.46
• IUPAC Name: 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
• SMILES: CCCCCCCCCCCCSSSCC(C)OC(=O)CCN(C)CCCN(C)CCC(=O)OC(C)CSSSCCCCCCCCCCCC
• InChI: InChI=1S/C41H82N2O4S6/c1-7-9-11-13-15-17-19-21-23-25-34-48-52-50-36-38(3)46-40(44)28-32-42(5)30-27-31-43(6)33-29-41(45)47-39(4)37-51-53-49-35-26-24-22-20-18-16-14-12-10-8-2/h38-39H,7-37H2,1-6H3
• InChIKey: DGXCEKNUCURJBK-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 59.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.52
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate?

The IUPAC name of 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate (CID 171808837) is 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate.

What is the SMILES notation for 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate?

The canonical SMILES for 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate is CCCCCCCCCCCCSSSCC(C)OC(=O)CCN(C)CCCN(C)CCC(=O)OC(C)CSSSCCCCCCCCCCCC.

What is the InChIKey of 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate?

The InChIKey is DGXCEKNUCURJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2O4S6/c1-7-9-11-13-15-17-19-21-23-25-34-48-52-50-36-38(3)46-40(44)28-32-42(5)30-27-31-43(6)33-29-41(45)47-39(4)37-51-53-49-35-26-24-22-20-18-16-14-12-10-8-2/h38-39H,7-37H2,1-6H3.

What are the key properties of 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate?

1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate has a molecular weight of 859.52 g/mol, XLogP of 13.78, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate is sourced from PubChem (CID 171808837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).