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

C50H96N4O5S2 — CID 177335750

IUPAC[(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)CCCCSSCCC(NC)C(=O)N(C)CCN(CC)CC
InChIInChI=1S/C50H96N4O5S2/c1-7-11-13-15-17-25-32-43-58-48(55)35-27-21-19-23-29-38-54(39-30-24-20-22-28-36-49(56)59-44-33-26-18-16-14-12-8-2)40-31-34-45-60-61-46-37-47(51-5)50(57)52(6)41-42-53(9-3)10-4/h25-26,32-33,47,51H,7-24,27-31,34-46H2,1-6H3/b32-25-,33-26-
InChIKeyCWPCXJXXSSIKBK-MKHSXDCDSA-N
MW897.47 g/mol
LogP12.05
Rot. Bonds46

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

[(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (PubChem CID 177335750) has the molecular formula C50H96N4O5S2 and a molecular weight of 897.47 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
PubChem CID177335750
Molecular FormulaC50H96N4O5S2
Molecular Weight897.47 g/mol
Exact Mass896.68
IUPAC Name[(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)CCCCSSCCC(NC)C(=O)N(C)CCN(CC)CC
InChIInChI=1S/C50H96N4O5S2/c1-7-11-13-15-17-25-32-43-58-48(55)35-27-21-19-23-29-38-54(39-30-24-20-22-28-36-49(56)59-44-33-26-18-16-14-12-8-2)40-31-34-45-60-61-46-37-47(51-5)50(57)52(6)41-42-53(9-3)10-4/h25-26,32-33,47,51H,7-24,27-31,34-46H2,1-6H3/b32-25-,33-26-
InChIKeyCWPCXJXXSSIKBK-MKHSXDCDSA-N
XLogP12.05
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.47
LogP ≤ 512.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze [(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate with MolForge

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Related Compounds

[(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
[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate
CID 155383377
bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate
CID 176869776
[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 170227784
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
[(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate
CID 163941779
bis(undec-2-enyl) 7-hydroxytridecanedioate
CID 123671747
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (CID 177335750) is [(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(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-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(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)C(=O)N(C)CCN(CC)CC.
What is the InChIKey of [(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The InChIKey is CWPCXJXXSSIKBK-MKHSXDCDSA-N. The full InChI is InChI=1S/C50H96N4O5S2/c1-7-11-13-15-17-25-32-43-58-48(55)35-27-21-19-23-29-38-54(39-30-24-20-22-28-36-49(56)59-44-33-26-18-16-14-12-8-2)40-31-34-45-60-61-46-37-47(51-5)50(57)52(6)41-42-53(9-3)10-4/h25-26,32-33,47,51H,7-24,27-31,34-46H2,1-6H3/b32-25-,33-26-.
What are the key properties of [(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
[(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate has a molecular weight of 897.47 g/mol, XLogP of 12.05, 46 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 8-[4-[[4-[2-(diethylamino)ethyl-methylamino]-3-(methylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 177335750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).