[(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium

C25H48NO5+ — CID 171905994

IUPAC[(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium
SMILESCCCCCCCCC(O)CCCCCC/C=C\C(=O)C(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C25H47NO5/c1-5-6-7-8-11-14-17-21(27)18-15-12-9-10-13-16-19-22(28)24(25(30)31)23(29)20-26(2,3)4/h16,19,21,23-24,27,29H,5-15,17-18,20H2,1-4H3/p+1/b19-16-
InChIKeyMJLYSLOXZJBPEY-MNDPQUGUSA-O
MW442.66 g/mol
LogP4.33
Rot. Bonds20

About [(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium

[(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium (PubChem CID 171905994) has the molecular formula C25H48NO5+ and a molecular weight of 442.66 g/mol. Its IUPAC name is [(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium
PubChem CID171905994
Molecular FormulaC25H48NO5+
Molecular Weight442.66 g/mol
Exact Mass442.35
IUPAC Name[(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium
SMILESCCCCCCCCC(O)CCCCCC/C=C\C(=O)C(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C25H47NO5/c1-5-6-7-8-11-14-17-21(27)18-15-12-9-10-13-16-19-22(28)24(25(30)31)23(29)20-26(2,3)4/h16,19,21,23-24,27,29H,5-15,17-18,20H2,1-4H3/p+1/b19-16-
InChIKeyMJLYSLOXZJBPEY-MNDPQUGUSA-O
XLogP4.33
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.66
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium
CID 123551040
14-hydroxyicos-2-enoic acid
CID 54225996
11-hydroxypentadec-2-enoic acid
CID 162983544
(E)-9,12,13-trihydroxyoctadec-2-enoic acid
CID 87252445
[(Z,2R,3S,12R,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium
CID 125121225
[(Z,2S,3R,12S,13S)-3-carboxy-12,13-dichloro-2-hydroxy-4-oxohenicos-15-enyl]-trimethylazanium
CID 98117370
octacos-21-en-10-ol
CID 163011476
7,10,13-trihydroxyoctadec-2-enoic acid
CID 146242236
12,13-dihydroxyoctadec-2-enoic acid
CID 71343147
(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
CID 22601733
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium?
The IUPAC name of [(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium (CID 171905994) is [(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium.
What is the SMILES notation for [(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium?
The canonical SMILES for [(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium is CCCCCCCCC(O)CCCCCC/C=C\C(=O)C(C(=O)O)C(O)C[N+](C)(C)C.
What is the InChIKey of [(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium?
The InChIKey is MJLYSLOXZJBPEY-MNDPQUGUSA-O. The full InChI is InChI=1S/C25H47NO5/c1-5-6-7-8-11-14-17-21(27)18-15-12-9-10-13-16-19-22(28)24(25(30)31)23(29)20-26(2,3)4/h16,19,21,23-24,27,29H,5-15,17-18,20H2,1-4H3/p+1/b19-16-.
What are the key properties of [(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium?
[(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium has a molecular weight of 442.66 g/mol, XLogP of 4.33, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium is sourced from PubChem (CID 171905994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).