tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate

C26H53NO5 — CID 87587536

IUPACtris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate
SMILESCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC[N+](CCO)(CCO)CCO
InChIInChI=1S/C24H50NO3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22-26,20-23-27)21-24-28;1-2(3)4/h9-10,26-28H,2-8,11-24H2,1H3;1H3,(H,3,4)/q+1;/p-1/b10-9-;
InChIKeyOFQZKKQTIWAFFR-KVVVOXFISA-M
MW459.71 g/mol
LogP3.57
Rot. Bonds22

About tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate

tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate (PubChem CID 87587536) has the molecular formula C26H53NO5 and a molecular weight of 459.71 g/mol. Its IUPAC name is tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate.

Molecular Properties

Compound Nametris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate
PubChem CID87587536
Molecular FormulaC26H53NO5
Molecular Weight459.71 g/mol
Exact Mass459.39
IUPAC Nametris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate
SMILESCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC[N+](CCO)(CCO)CCO
InChIInChI=1S/C24H50NO3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22-26,20-23-27)21-24-28;1-2(3)4/h9-10,26-28H,2-8,11-24H2,1H3;1H3,(H,3,4)/q+1;/p-1/b10-9-;
InChIKeyOFQZKKQTIWAFFR-KVVVOXFISA-M
XLogP3.57
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.71
LogP ≤ 53.57
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

bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride
CID 140987140
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
2-[bis(carboxymethyl)-[(E)-icos-7-enyl]azaniumyl]acetate
CID 177384557
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate
CID 177404568

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate?
The IUPAC name of tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate (CID 87587536) is tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate.
What is the SMILES notation for tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate?
The canonical SMILES for tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate is CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC[N+](CCO)(CCO)CCO.
What is the InChIKey of tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate?
The InChIKey is OFQZKKQTIWAFFR-KVVVOXFISA-M. The full InChI is InChI=1S/C24H50NO3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22-26,20-23-27)21-24-28;1-2(3)4/h9-10,26-28H,2-8,11-24H2,1H3;1H3,(H,3,4)/q+1;/p-1/b10-9-;.
What are the key properties of tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate?
tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate has a molecular weight of 459.71 g/mol, XLogP of 3.57, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate is sourced from PubChem (CID 87587536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).