[(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate

C75H145N5O10S2 — CID 177335735

About [(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate

[(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate (PubChem CID 177335735) has the molecular formula C75H145N5O10S2 and a molecular weight of 1341.14 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate
• PubChem CID: 177335735
• Molecular Formula: C75H145N5O10S2
• Molecular Weight: 1341.14 g/mol
• Exact Mass: 1340.04
• IUPAC Name: [(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCCCC(O)CN(CCCCSSCCC(NC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(=O)N(C)CCN(C)C)CC(O)CCCCCC(=O)OC/C=C\CCCCCC
• InChI: InChI=1S/C75H145N5O10S2/c1-8-12-16-20-24-26-30-36-47-67(81)65-80(66-68(82)48-37-31-27-25-21-17-13-9-2)56-46-51-72(85)76-71(75(88)78(7)58-57-77(5)6)54-62-92-91-61-45-42-55-79(63-69(83)49-38-34-40-52-73(86)89-59-43-32-28-22-18-14-10-3)64-70(84)50-39-35-41-53-74(87)90-60-44-33-29-23-19-15-11-4/h32-33,43-44,67-71,81-84H,8-31,34-42,45-66H2,1-7H3,(H,76,85)/b43-32-,44-33-
• InChIKey: IWVOGGVWGURZQM-RSWZEWQHSA-N
• XLogP: 15.97
• TPSA: 192.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 70
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.14
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate?

The IUPAC name of [(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate (CID 177335735) is [(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate?

The canonical SMILES for [(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate is CCCCCC/C=C\COC(=O)CCCCCC(O)CN(CCCCSSCCC(NC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(=O)N(C)CCN(C)C)CC(O)CCCCCC(=O)OC/C=C\CCCCCC.

What is the InChIKey of [(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate?

The InChIKey is IWVOGGVWGURZQM-RSWZEWQHSA-N. The full InChI is InChI=1S/C75H145N5O10S2/c1-8-12-16-20-24-26-30-36-47-67(81)65-80(66-68(82)48-37-31-27-25-21-17-13-9-2)56-46-51-72(85)76-71(75(88)78(7)58-57-77(5)6)54-62-92-91-61-45-42-55-79(63-69(83)49-38-34-40-52-73(86)89-59-43-32-28-22-18-14-10-3)64-70(84)50-39-35-41-53-74(87)90-60-44-33-29-23-19-15-11-4/h32-33,43-44,67-71,81-84H,8-31,34-42,45-66H2,1-7H3,(H,76,85)/b43-32-,44-33-.

What are the key properties of [(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate?

[(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate has a molecular weight of 1341.14 g/mol, XLogP of 15.97, 70 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate is sourced from PubChem (CID 177335735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).