5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate

C23H43NO5 — CID 177495924

IUPAC5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate
SMILESCCC/C=C/CC(O)C[N+](CCO)(CCCCC(=O)[O-])CC(O)C/C=C/CCC
InChIInChI=1S/C23H43NO5/c1-3-5-7-9-13-21(26)19-24(17-18-25,16-12-11-15-23(28)29)20-22(27)14-10-8-6-4-2/h7-10,21-22,25-27H,3-6,11-20H2,1-2H3/b9-7+,10-8+
InChIKeyILUMLILSWDDJSR-FIFLTTCUSA-N
MW413.60 g/mol
LogP1.93
Rot. Bonds19

About 5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate

5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate (PubChem CID 177495924) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is 5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate
PubChem CID177495924
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Name5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate
SMILESCCC/C=C/CC(O)C[N+](CCO)(CCCCC(=O)[O-])CC(O)C/C=C/CCC
InChIInChI=1S/C23H43NO5/c1-3-5-7-9-13-21(26)19-24(17-18-25,16-12-11-15-23(28)29)20-22(27)14-10-8-6-4-2/h7-10,21-22,25-27H,3-6,11-20H2,1-2H3/b9-7+,10-8+
InChIKeyILUMLILSWDDJSR-FIFLTTCUSA-N
XLogP1.93
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 51.93
H-Bond Donors ≤ 53
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'}

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Related Compounds

5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate
CID 177447355
4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate
CID 177409827
2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate
CID 177423350
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038
2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
CID 101276751
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)
CID 101281806
5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 177430456
tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate
CID 87587536
4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate
CID 177383924
calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281053
potassium 5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281013

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate?
The IUPAC name of 5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate (CID 177495924) is 5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate.
What is the SMILES notation for 5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate?
The canonical SMILES for 5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate is CCC/C=C/CC(O)C[N+](CCO)(CCCCC(=O)[O-])CC(O)C/C=C/CCC.
What is the InChIKey of 5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate?
The InChIKey is ILUMLILSWDDJSR-FIFLTTCUSA-N. The full InChI is InChI=1S/C23H43NO5/c1-3-5-7-9-13-21(26)19-24(17-18-25,16-12-11-15-23(28)29)20-22(27)14-10-8-6-4-2/h7-10,21-22,25-27H,3-6,11-20H2,1-2H3/b9-7+,10-8+.
What are the key properties of 5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate?
5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate has a molecular weight of 413.60 g/mol, XLogP of 1.93, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate is sourced from PubChem (CID 177495924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).