2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate

C31H57NO6 — CID 177445197

IUPAC2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
SMILESCCCCCCCCCCCCCCC/C=C/CCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C31H57NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(26(2)29(33)34,27(3)30(35)36)28(4)31(37)38/h19-20,26-28H,5-18,21-25H2,1-4H3,(H2-,33,34,35,36,37,38)/b20-19+
InChIKeyQUCURVNMWKJDSV-FMQUCBEESA-N
MW539.80 g/mol
LogP6.49
Rot. Bonds26

About 2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate

2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate (PubChem CID 177445197) has the molecular formula C31H57NO6 and a molecular weight of 539.80 g/mol. Its IUPAC name is 2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate.

Molecular Properties

Compound Name2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
PubChem CID177445197
Molecular FormulaC31H57NO6
Molecular Weight539.80 g/mol
Exact Mass539.42
IUPAC Name2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
SMILESCCCCCCCCCCCCCCC/C=C/CCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C31H57NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(26(2)29(33)34,27(3)30(35)36)28(4)31(37)38/h19-20,26-28H,5-18,21-25H2,1-4H3,(H2-,33,34,35,36,37,38)/b20-19+
InChIKeyQUCURVNMWKJDSV-FMQUCBEESA-N
XLogP6.49
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 56.49
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

2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate
CID 177438319
2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate
CID 177468186
2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate
CID 177474284
2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate
CID 177462704
2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
CID 177489287
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395
2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate
CID 177423064
2-[bis(1-carboxyethyl)-[(E)-pentadec-1-enyl]azaniumyl]propanoate
CID 177492526

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate?
The IUPAC name of 2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate (CID 177445197) is 2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate.
What is the SMILES notation for 2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate?
The canonical SMILES for 2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate is CCCCCCCCCCCCCCC/C=C/CCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate?
The InChIKey is QUCURVNMWKJDSV-FMQUCBEESA-N. The full InChI is InChI=1S/C31H57NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(26(2)29(33)34,27(3)30(35)36)28(4)31(37)38/h19-20,26-28H,5-18,21-25H2,1-4H3,(H2-,33,34,35,36,37,38)/b20-19+.
What are the key properties of 2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate?
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate has a molecular weight of 539.80 g/mol, XLogP of 6.49, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate is sourced from PubChem (CID 177445197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).