2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium

C44H84NO5+ — CID 87205328

IUPAC2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OCC[N+](C)(C)C)C(O)(CO)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H84NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(47)43(50-39-38-45(3,4)5)44(49,40-46)42(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,43,46,49H,6-19,24-40H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyXIXNOMVFEZHDNQ-YEUCEMRASA-N
MW707.16 g/mol
LogP11.01
Rot. Bonds38

About 2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium

2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium (PubChem CID 87205328) has the molecular formula C44H84NO5+ and a molecular weight of 707.16 g/mol. Its IUPAC name is 2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium
PubChem CID87205328
Molecular FormulaC44H84NO5+
Molecular Weight707.16 g/mol
Exact Mass706.63
IUPAC Name2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OCC[N+](C)(C)C)C(O)(CO)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H84NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(47)43(50-39-38-45(3,4)5)44(49,40-46)42(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,43,46,49H,6-19,24-40H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyXIXNOMVFEZHDNQ-YEUCEMRASA-N
XLogP11.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.16
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione
CID 87472819
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
CID 21462249
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
trimethyl-[(Z)-3-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium chloride
CID 141252038
trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
CID 58233659
1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione
CID 139343116

Frequently Asked Questions

What is the IUPAC name of 2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium (CID 87205328) is 2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)C(OCC[N+](C)(C)C)C(O)(CO)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium?
The InChIKey is XIXNOMVFEZHDNQ-YEUCEMRASA-N. The full InChI is InChI=1S/C44H84NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(47)43(50-39-38-45(3,4)5)44(49,40-46)42(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,43,46,49H,6-19,24-40H2,1-5H3/q+1/b22-20-,23-21-.
What are the key properties of 2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium?
2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium has a molecular weight of 707.16 g/mol, XLogP of 11.01, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87205328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).