sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate

C18H33NNaO5+ — CID 101281993

IUPACsodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
SMILESCCCCC/C=C/C[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.[Na+]
InChIInChI=1S/C18H33NO5.Na/c1-2-3-4-5-6-7-12-19(15-16-20,13-8-10-17(21)22)14-9-11-18(23)24;/h6-7,20H,2-5,8-16H2,1H3,(H-,21,22,23,24);/q;+1/b7-6+;
InChIKeyLTJBPKIYHOYLMA-UHDJGPCESA-N
MW366.45 g/mol
LogP-1.67
Rot. Bonds16

About sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate

sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate (PubChem CID 101281993) has the molecular formula C18H33NNaO5+ and a molecular weight of 366.45 g/mol. Its IUPAC name is sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Namesodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
PubChem CID101281993
Molecular FormulaC18H33NNaO5+
Molecular Weight366.45 g/mol
Exact Mass366.23
IUPAC Namesodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
SMILESCCCCC/C=C/C[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.[Na+]
InChIInChI=1S/C18H33NO5.Na/c1-2-3-4-5-6-7-12-19(15-16-20,13-8-10-17(21)22)14-9-11-18(23)24;/h6-7,20H,2-5,8-16H2,1H3,(H-,21,22,23,24);/q;+1/b7-6+;
InChIKeyLTJBPKIYHOYLMA-UHDJGPCESA-N
XLogP-1.67
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
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

4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
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
tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium
CID 177496402
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-5-enyl]azaniumyl]butanoate
CID 101281989
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate
CID 177411360
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate?
The IUPAC name of sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate (CID 101281993) is sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate.
What is the SMILES notation for sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate?
The canonical SMILES for sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate is CCCCC/C=C/C[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.[Na+].
What is the InChIKey of sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate?
The InChIKey is LTJBPKIYHOYLMA-UHDJGPCESA-N. The full InChI is InChI=1S/C18H33NO5.Na/c1-2-3-4-5-6-7-12-19(15-16-20,13-8-10-17(21)22)14-9-11-18(23)24;/h6-7,20H,2-5,8-16H2,1H3,(H-,21,22,23,24);/q;+1/b7-6+;.
What are the key properties of sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate?
sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate has a molecular weight of 366.45 g/mol, XLogP of -1.67, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate is sourced from PubChem (CID 101281993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).