sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate

C16H29NNaO5+ — CID 101279633

IUPACsodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate
SMILESC/C=C/CCCCC[N+](CCO)(C(C)C(=O)[O-])C(C)C(=O)O.[Na+]
InChIInChI=1S/C16H29NO5.Na/c1-4-5-6-7-8-9-10-17(11-12-18,13(2)15(19)20)14(3)16(21)22;/h4-5,13-14,18H,6-12H2,1-3H3,(H-,19,20,21,22);/q;+1/b5-4+;
InChIKeyJDDRDLIRZYCSQD-FXRZFVDSSA-N
MW338.40 g/mol
LogP-2.45
Rot. Bonds12

About sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate

sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate (PubChem CID 101279633) has the molecular formula C16H29NNaO5+ and a molecular weight of 338.40 g/mol. Its IUPAC name is sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate.

Molecular Properties

Compound Namesodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate
PubChem CID101279633
Molecular FormulaC16H29NNaO5+
Molecular Weight338.40 g/mol
Exact Mass338.19
IUPAC Namesodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate
SMILESC/C=C/CCCCC[N+](CCO)(C(C)C(=O)[O-])C(C)C(=O)O.[Na+]
InChIInChI=1S/C16H29NO5.Na/c1-4-5-6-7-8-9-10-17(11-12-18,13(2)15(19)20)14(3)16(21)22;/h4-5,13-14,18H,6-12H2,1-3H3,(H-,19,20,21,22);/q;+1/b5-4+;
InChIKeyJDDRDLIRZYCSQD-FXRZFVDSSA-N
XLogP-2.45
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 5-2.45
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

lithium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281934
bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium
CID 101279620
calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280710
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078
bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-6-enyl]azanium
CID 101281815
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate
CID 177438319
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
CID 101282011
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281990
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
CID 177489287

Frequently Asked Questions

What is the IUPAC name of sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate?
The IUPAC name of sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate (CID 101279633) is sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate.
What is the SMILES notation for sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate?
The canonical SMILES for sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate is C/C=C/CCCCC[N+](CCO)(C(C)C(=O)[O-])C(C)C(=O)O.[Na+].
What is the InChIKey of sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate?
The InChIKey is JDDRDLIRZYCSQD-FXRZFVDSSA-N. The full InChI is InChI=1S/C16H29NO5.Na/c1-4-5-6-7-8-9-10-17(11-12-18,13(2)15(19)20)14(3)16(21)22;/h4-5,13-14,18H,6-12H2,1-3H3,(H-,19,20,21,22);/q;+1/b5-4+;.
What are the key properties of sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate?
sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate has a molecular weight of 338.40 g/mol, XLogP of -2.45, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate is sourced from PubChem (CID 101279633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).