sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate

C18H33NNaO5+ — CID 101281923

IUPACsodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
SMILESCCCCC/C=C/C[N+](CCO)(C(CC)C(=O)[O-])C(CC)C(=O)O.[Na+]
InChIInChI=1S/C18H33NO5.Na/c1-4-7-8-9-10-11-12-19(13-14-20,15(5-2)17(21)22)16(6-3)18(23)24;/h10-11,15-16,20H,4-9,12-14H2,1-3H3,(H-,21,22,23,24);/q;+1/b11-10+;
InChIKeyZNMYRCJTKXLNPY-ASTDGNLGSA-N
MW366.45 g/mol
LogP-1.67
Rot. Bonds14

About sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate

sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate (PubChem CID 101281923) has the molecular formula C18H33NNaO5+ and a molecular weight of 366.45 g/mol. Its IUPAC name is sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Namesodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
PubChem CID101281923
Molecular FormulaC18H33NNaO5+
Molecular Weight366.45 g/mol
Exact Mass366.23
IUPAC Namesodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
SMILESCCCCC/C=C/C[N+](CCO)(C(CC)C(=O)[O-])C(CC)C(=O)O.[Na+]
InChIInChI=1S/C18H33NO5.Na/c1-4-7-8-9-10-11-12-19(13-14-20,15(5-2)17(21)22)16(6-3)18(23)24;/h10-11,15-16,20H,4-9,12-14H2,1-3H3,(H-,21,22,23,24);/q;+1/b11-10+;
InChIKeyZNMYRCJTKXLNPY-ASTDGNLGSA-N
XLogP-1.67
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-2-enyl]azanium
CID 101281811
lithium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281934
2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate
CID 177466680
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395
calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101281942
bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium
CID 101279530
sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281993
2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate
CID 177489299
2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate
CID 177388231
2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate
CID 177422873
2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate
CID 177483250

Frequently Asked Questions

What is the IUPAC name of sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate?
The IUPAC name of sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate (CID 101281923) is sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate.
What is the SMILES notation for sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate?
The canonical SMILES for sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate is CCCCC/C=C/C[N+](CCO)(C(CC)C(=O)[O-])C(CC)C(=O)O.[Na+].
What is the InChIKey of sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate?
The InChIKey is ZNMYRCJTKXLNPY-ASTDGNLGSA-N. The full InChI is InChI=1S/C18H33NO5.Na/c1-4-7-8-9-10-11-12-19(13-14-20,15(5-2)17(21)22)16(6-3)18(23)24;/h10-11,15-16,20H,4-9,12-14H2,1-3H3,(H-,21,22,23,24);/q;+1/b11-10+;.
What are the key properties of sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate?
sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate has a molecular weight of 366.45 g/mol, XLogP of -1.67, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate is sourced from PubChem (CID 101281923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).