bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate

C61H111N3O6 — CID 176974964

IUPACbis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate
SMILESCCCCC/C=C\CCC(CCCCCCCCCCCCCC)OC(=O)CC[C@H](Nc1c(NCCN(C)C)c(=O)c1=O)C(=O)OC(CC/C=C\CCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C61H111N3O6/c1-7-11-15-19-23-25-27-29-31-35-39-42-46-53(45-41-37-33-21-17-13-9-3)69-56(65)50-49-55(63-58-57(59(66)60(58)67)62-51-52-64(5)6)61(68)70-54(47-43-38-34-22-18-14-10-4)48-44-40-36-32-30-28-26-24-20-16-12-8-2/h33-34,37-38,53-55,62-63H,7-32,35-36,39-52H2,1-6H3/b37-33-,38-34-/t53?,54?,55-/m0/s1
InChIKeyHASJFATXXXECAU-DAPCVANYSA-N
MW982.57 g/mol
LogP16.66
Rot. Bonds52

About bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate

bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate (PubChem CID 176974964) has the molecular formula C61H111N3O6 and a molecular weight of 982.57 g/mol. Its IUPAC name is bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate.

Molecular Properties

Compound Namebis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate
PubChem CID176974964
Molecular FormulaC61H111N3O6
Molecular Weight982.57 g/mol
Exact Mass981.85
IUPAC Namebis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate
SMILESCCCCC/C=C\CCC(CCCCCCCCCCCCCC)OC(=O)CC[C@H](Nc1c(NCCN(C)C)c(=O)c1=O)C(=O)OC(CC/C=C\CCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C61H111N3O6/c1-7-11-15-19-23-25-27-29-31-35-39-42-46-53(45-41-37-33-21-17-13-9-3)69-56(65)50-49-55(63-58-57(59(66)60(58)67)62-51-52-64(5)6)61(68)70-54(47-43-38-34-22-18-14-10-4)48-44-40-36-32-30-28-26-24-20-16-12-8-2/h33-34,37-38,53-55,62-63H,7-32,35-36,39-52H2,1-6H3/b37-33-,38-34-/t53?,54?,55-/m0/s1
InChIKeyHASJFATXXXECAU-DAPCVANYSA-N
XLogP16.66
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds52
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.57
LogP ≤ 516.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate
CID 176974973
nonyl 8-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376669
nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 167389145
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
(E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid
CID 174324597
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate?
The IUPAC name of bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate (CID 176974964) is bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate.
What is the SMILES notation for bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate?
The canonical SMILES for bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate is CCCCC/C=C\CCC(CCCCCCCCCCCCCC)OC(=O)CC[C@H](Nc1c(NCCN(C)C)c(=O)c1=O)C(=O)OC(CC/C=C\CCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate?
The InChIKey is HASJFATXXXECAU-DAPCVANYSA-N. The full InChI is InChI=1S/C61H111N3O6/c1-7-11-15-19-23-25-27-29-31-35-39-42-46-53(45-41-37-33-21-17-13-9-3)69-56(65)50-49-55(63-58-57(59(66)60(58)67)62-51-52-64(5)6)61(68)70-54(47-43-38-34-22-18-14-10-4)48-44-40-36-32-30-28-26-24-20-16-12-8-2/h33-34,37-38,53-55,62-63H,7-32,35-36,39-52H2,1-6H3/b37-33-,38-34-/t53?,54?,55-/m0/s1.
What are the key properties of bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate?
bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate has a molecular weight of 982.57 g/mol, XLogP of 16.66, 52 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate is sourced from PubChem (CID 176974964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).