3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate

C19H33NO6 — CID 177410502

IUPAC3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate
SMILESC=CCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C19H33NO6/c1-2-3-4-5-6-7-8-9-13-20(14-10-17(21)22,15-11-18(23)24)16-12-19(25)26/h2H,1,3-16H2,(H2-,21,22,23,24,25,26)
InChIKeyJNETYQQNCDGGJP-UHFFFAOYSA-N
MW371.47 g/mol
LogP1.81
Rot. Bonds18

About 3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate

3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate (PubChem CID 177410502) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate
PubChem CID177410502
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate
SMILESC=CCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C19H33NO6/c1-2-3-4-5-6-7-8-9-13-20(14-10-17(21)22,15-11-18(23)24)16-12-19(25)26/h2H,1,3-16H2,(H2-,21,22,23,24,25,26)
InChIKeyJNETYQQNCDGGJP-UHFFFAOYSA-N
XLogP1.81
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.81
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

5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
CID 177410740
4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate
CID 177486419
4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate
CID 177447962
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101282012
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)-tetracosylazaniumyl]propanoate
CID 177456913
3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate
CID 177463030
3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate
CID 177469710
potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280695
3-[bis(2-carboxyethyl)-[(E)-hexadec-3-enyl]azaniumyl]propanoate
CID 177486368
calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281056

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate?
The IUPAC name of 3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate (CID 177410502) is 3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate.
What is the SMILES notation for 3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate?
The canonical SMILES for 3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate is C=CCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate?
The InChIKey is JNETYQQNCDGGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO6/c1-2-3-4-5-6-7-8-9-13-20(14-10-17(21)22,15-11-18(23)24)16-12-19(25)26/h2H,1,3-16H2,(H2-,21,22,23,24,25,26).
What are the key properties of 3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate?
3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate has a molecular weight of 371.47 g/mol, XLogP of 1.81, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate is sourced from PubChem (CID 177410502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).