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

C19H33NO6 — CID 177423064

IUPAC2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate
SMILESCCCCCCCC/C=C/[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C19H33NO6/c1-5-6-7-8-9-10-11-12-13-20(14(2)17(21)22,15(3)18(23)24)16(4)19(25)26/h12-16H,5-11H2,1-4H3,(H2-,21,22,23,24,25,26)/b13-12+
InChIKeyJMRLLLDVRBVLGI-OUKQBFOZSA-N
MW371.47 g/mol
LogP2.15
Rot. Bonds14

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

2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate (PubChem CID 177423064) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate.

Molecular Properties

Compound Name2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate
PubChem CID177423064
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate
SMILESCCCCCCCC/C=C/[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C19H33NO6/c1-5-6-7-8-9-10-11-12-13-20(14(2)17(21)22,15(3)18(23)24)16(4)19(25)26/h12-16H,5-11H2,1-4H3,(H2-,21,22,23,24,25,26)/b13-12+
InChIKeyJMRLLLDVRBVLGI-OUKQBFOZSA-N
XLogP2.15
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[bis(1-carboxyethyl)-[(E)-pentadec-1-enyl]azaniumyl]propanoate
CID 177492526
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate
CID 177489299
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078
3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate
CID 177462206
3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate
CID 177416264
bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium
CID 101279614
2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate
CID 177474284
sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate
CID 101281957
2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate
CID 177438319

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate?
The IUPAC name of 2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate (CID 177423064) is 2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate.
What is the SMILES notation for 2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate?
The canonical SMILES for 2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate is CCCCCCCC/C=C/[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)-dec-1-enyl]azaniumyl]propanoate?
The InChIKey is JMRLLLDVRBVLGI-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H33NO6/c1-5-6-7-8-9-10-11-12-13-20(14(2)17(21)22,15(3)18(23)24)16(4)19(25)26/h12-16H,5-11H2,1-4H3,(H2-,21,22,23,24,25,26)/b13-12+.
What are the key properties of 2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate?
2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate has a molecular weight of 371.47 g/mol, XLogP of 2.15, 14 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)-dec-1-enyl]azaniumyl]propanoate is sourced from PubChem (CID 177423064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).