sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate

C17H31NNaO5+ — CID 101281897

IUPACsodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate
SMILESCCC/C=C/CCC[N+](CO)(CCCC(=O)[O-])CCCC(=O)O.[Na+]
InChIInChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-12-18(15-19,13-8-10-16(20)21)14-9-11-17(22)23;/h4-5,19H,2-3,6-15H2,1H3,(H-,20,21,22,23);/q;+1/b5-4+;
InChIKeyZNFJICOMNFFYQH-FXRZFVDSSA-N
MW352.43 g/mol
LogP-1.71
Rot. Bonds15

About sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate

sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate (PubChem CID 101281897) has the molecular formula C17H31NNaO5+ and a molecular weight of 352.43 g/mol. Its IUPAC name is sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Namesodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate
PubChem CID101281897
Molecular FormulaC17H31NNaO5+
Molecular Weight352.43 g/mol
Exact Mass352.21
IUPAC Namesodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate
SMILESCCC/C=C/CCC[N+](CO)(CCCC(=O)[O-])CCCC(=O)O.[Na+]
InChIInChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-12-18(15-19,13-8-10-16(20)21)14-9-11-17(22)23;/h4-5,19H,2-3,6-15H2,1H3,(H-,20,21,22,23);/q;+1/b5-4+;
InChIKeyZNFJICOMNFFYQH-FXRZFVDSSA-N
XLogP-1.71
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
CID 177404040
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
5-[bis(4-carboxybutyl)-[(E)-docos-4-enyl]azaniumyl]pentanoate
CID 177488974
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)
CID 101281806
sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281993
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate?
The IUPAC name of sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate (CID 101281897) is sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate.
What is the SMILES notation for sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate?
The canonical SMILES for sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate is CCC/C=C/CCC[N+](CO)(CCCC(=O)[O-])CCCC(=O)O.[Na+].
What is the InChIKey of sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate?
The InChIKey is ZNFJICOMNFFYQH-FXRZFVDSSA-N. The full InChI is InChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-12-18(15-19,13-8-10-16(20)21)14-9-11-17(22)23;/h4-5,19H,2-3,6-15H2,1H3,(H-,20,21,22,23);/q;+1/b5-4+;.
What are the key properties of sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate?
sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate has a molecular weight of 352.43 g/mol, XLogP of -1.71, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate is sourced from PubChem (CID 101281897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).