3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate

C31H57NO6 — CID 177424213

IUPAC3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
SMILESCCCC/C=C/CCCCCCCCCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C31H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32(26-22-29(33)34,27-23-30(35)36)28-24-31(37)38/h5-6H,2-4,7-28H2,1H3,(H2-,33,34,35,36,37,38)/b6-5+
InChIKeyZWUWVWNXSYYZOI-AATRIKPKSA-N
MW539.80 g/mol
LogP6.49
Rot. Bonds29

About 3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate

3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate (PubChem CID 177424213) has the molecular formula C31H57NO6 and a molecular weight of 539.80 g/mol. Its IUPAC name is 3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
PubChem CID177424213
Molecular FormulaC31H57NO6
Molecular Weight539.80 g/mol
Exact Mass539.42
IUPAC Name3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
SMILESCCCC/C=C/CCCCCCCCCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C31H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32(26-22-29(33)34,27-23-30(35)36)28-24-31(37)38/h5-6H,2-4,7-28H2,1H3,(H2-,33,34,35,36,37,38)/b6-5+
InChIKeyZWUWVWNXSYYZOI-AATRIKPKSA-N
XLogP6.49
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
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

3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate
CID 177469710
3-[bis(2-carboxyethyl)-[(E)-hexadec-3-enyl]azaniumyl]propanoate
CID 177486368
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate
CID 177411360
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
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)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate?
The IUPAC name of 3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate (CID 177424213) is 3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate?
The canonical SMILES for 3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate is CCCC/C=C/CCCCCCCCCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate?
The InChIKey is ZWUWVWNXSYYZOI-AATRIKPKSA-N. The full InChI is InChI=1S/C31H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32(26-22-29(33)34,27-23-30(35)36)28-24-31(37)38/h5-6H,2-4,7-28H2,1H3,(H2-,33,34,35,36,37,38)/b6-5+.
What are the key properties of 3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate?
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate has a molecular weight of 539.80 g/mol, XLogP of 6.49, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate is sourced from PubChem (CID 177424213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).