3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate

C23H41NO6 — CID 177469710

IUPAC3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate
SMILESCCCCCCCCC/C=C/CCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C23H41NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24(18-14-21(25)26,19-15-22(27)28)20-16-23(29)30/h10-11H,2-9,12-20H2,1H3,(H2-,25,26,27,28,29,30)/b11-10+
InChIKeyHEOBFZCYAKNYJC-ZHACJKMWSA-N
MW427.58 g/mol
LogP3.37
Rot. Bonds21

About 3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate

3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate (PubChem CID 177469710) has the molecular formula C23H41NO6 and a molecular weight of 427.58 g/mol. Its IUPAC name is 3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate
PubChem CID177469710
Molecular FormulaC23H41NO6
Molecular Weight427.58 g/mol
Exact Mass427.29
IUPAC Name3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate
SMILESCCCCCCCCC/C=C/CCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C23H41NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24(18-14-21(25)26,19-15-22(27)28)20-16-23(29)30/h10-11H,2-9,12-20H2,1H3,(H2-,25,26,27,28,29,30)/b11-10+
InChIKeyHEOBFZCYAKNYJC-ZHACJKMWSA-N
XLogP3.37
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 53.37
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)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
3-[bis(2-carboxyethyl)-[(E)-hexadec-3-enyl]azaniumyl]propanoate
CID 177486368
3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate
CID 177411360
5-[bis(4-carboxybutyl)-[(E)-docos-4-enyl]azaniumyl]pentanoate
CID 177488974
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate
CID 177463030

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate?
The IUPAC name of 3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate (CID 177469710) is 3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate?
The canonical SMILES for 3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate is CCCCCCCCC/C=C/CCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate?
The InChIKey is HEOBFZCYAKNYJC-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H41NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24(18-14-21(25)26,19-15-22(27)28)20-16-23(29)30/h10-11H,2-9,12-20H2,1H3,(H2-,25,26,27,28,29,30)/b11-10+.
What are the key properties of 3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate?
3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate has a molecular weight of 427.58 g/mol, XLogP of 3.37, 21 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)-tetradec-4-enyl]azaniumyl]propanoate is sourced from PubChem (CID 177469710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).