(E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid

C56H103N3O6 — CID 174324597

IUPAC(E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(/C=C/CCCCCCC(=O)O)c1c(NCCN(CCCCCCCC)CCCCCCCC)c(=O)c1=O
InChIInChI=1S/C56H103N3O6/c1-5-9-13-17-24-32-40-50(41-33-25-18-14-10-6-2)65-52(62)43-35-27-23-31-39-48-59(47-38-30-22-21-26-34-42-51(60)61)54-53(55(63)56(54)64)57-44-49-58(45-36-28-19-15-11-7-3)46-37-29-20-16-12-8-4/h38,47,50,57H,5-37,39-46,48-49H2,1-4H3,(H,60,61)/b47-38+
InChIKeyOMPZWBQLWDPRES-GSZZHRNKSA-N
MW914.45 g/mol
LogP15.22
Rot. Bonds50

About (E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid

(E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid (PubChem CID 174324597) has the molecular formula C56H103N3O6 and a molecular weight of 914.45 g/mol. Its IUPAC name is (E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid.

Molecular Properties

Compound Name(E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid
PubChem CID174324597
Molecular FormulaC56H103N3O6
Molecular Weight914.45 g/mol
Exact Mass913.78
IUPAC Name(E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(/C=C/CCCCCCC(=O)O)c1c(NCCN(CCCCCCCC)CCCCCCCC)c(=O)c1=O
InChIInChI=1S/C56H103N3O6/c1-5-9-13-17-24-32-40-50(41-33-25-18-14-10-6-2)65-52(62)43-35-27-23-31-39-48-59(47-38-30-22-21-26-34-42-51(60)61)54-53(55(63)56(54)64)57-44-49-58(45-36-28-19-15-11-7-3)46-37-29-20-16-12-8-4/h38,47,50,57H,5-37,39-46,48-49H2,1-4H3,(H,60,61)/b47-38+
InChIKeyOMPZWBQLWDPRES-GSZZHRNKSA-N
XLogP15.22
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.45
LogP ≤ 515.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid with MolForge

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Related Compounds

8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid
CID 174317242
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182
heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 172537194
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid
CID 138279729
14-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134722773
(Z)-9-pentadecanoyloxyhexacos-15-enoic acid
CID 138187924
9-[(Z)-icos-11-enoyl]oxynonadecanoic acid
CID 138264497
12-[(Z)-docos-13-enoyl]oxydocosanoic acid
CID 134764269
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268

Frequently Asked Questions

What is the IUPAC name of (E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid?
The IUPAC name of (E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid (CID 174324597) is (E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid.
What is the SMILES notation for (E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid?
The canonical SMILES for (E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(/C=C/CCCCCCC(=O)O)c1c(NCCN(CCCCCCCC)CCCCCCCC)c(=O)c1=O.
What is the InChIKey of (E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid?
The InChIKey is OMPZWBQLWDPRES-GSZZHRNKSA-N. The full InChI is InChI=1S/C56H103N3O6/c1-5-9-13-17-24-32-40-50(41-33-25-18-14-10-6-2)65-52(62)43-35-27-23-31-39-48-59(47-38-30-22-21-26-34-42-51(60)61)54-53(55(63)56(54)64)57-44-49-58(45-36-28-19-15-11-7-3)46-37-29-20-16-12-8-4/h38,47,50,57H,5-37,39-46,48-49H2,1-4H3,(H,60,61)/b47-38+.
What are the key properties of (E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid?
(E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid has a molecular weight of 914.45 g/mol, XLogP of 15.22, 50 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-[[2-[2-(dioctylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]non-8-enoic acid is sourced from PubChem (CID 174324597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).