[(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

C72H139N5O7S2 — CID 177335802

About [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

[(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (PubChem CID 177335802) has the molecular formula C72H139N5O7S2 and a molecular weight of 1251.07 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
• PubChem CID: 177335802
• Molecular Formula: C72H139N5O7S2
• Molecular Weight: 1251.07 g/mol
• Exact Mass: 1250.01
• IUPAC Name: [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)CCCCSSCCC(NC(=O)CCN(CCCCCCCCCC)CC(O)CCCCCCCC)C(=O)N(C)CCN(CC)CC
• InChI: InChI=1S/C72H139N5O7S2/c1-8-14-18-22-26-27-35-45-58-77(66-67(78)50-40-32-25-21-17-11-4)59-53-69(79)73-68(72(82)74(7)60-61-75(12-5)13-6)54-65-86-85-64-49-46-57-76(55-43-36-30-33-41-51-70(80)83-62-47-38-28-23-19-15-9-2)56-44-37-31-34-42-52-71(81)84-63-48-39-29-24-20-16-10-3/h38-39,47-48,67-68,78H,8-37,40-46,49-66H2,1-7H3,(H,73,79)/b47-38-,48-39-
• InChIKey: BXGJKDARFAERFA-XYLYFRMPSA-N
• XLogP: 17.89
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 67
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.07
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?

The IUPAC name of [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (CID 177335802) is [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?

The canonical SMILES for [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)CCCCSSCCC(NC(=O)CCN(CCCCCCCCCC)CC(O)CCCCCCCC)C(=O)N(C)CCN(CC)CC.

What is the InChIKey of [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?

The InChIKey is BXGJKDARFAERFA-XYLYFRMPSA-N. The full InChI is InChI=1S/C72H139N5O7S2/c1-8-14-18-22-26-27-35-45-58-77(66-67(78)50-40-32-25-21-17-11-4)59-53-69(79)73-68(72(82)74(7)60-61-75(12-5)13-6)54-65-86-85-64-49-46-57-76(55-43-36-30-33-41-51-70(80)83-62-47-38-28-23-19-15-9-2)56-44-37-31-34-42-52-71(81)84-63-48-39-29-24-20-16-10-3/h38-39,47-48,67-68,78H,8-37,40-46,49-66H2,1-7H3,(H,73,79)/b47-38-,48-39-.

What are the key properties of [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?

[(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate has a molecular weight of 1251.07 g/mol, XLogP of 17.89, 67 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 177335802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).