2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate

C21H39NO6 — CID 177474284

IUPAC2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate
SMILESCCCCCCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C21H39NO6/c1-5-6-7-8-9-10-11-12-13-14-15-22(16(2)19(23)24,17(3)20(25)26)18(4)21(27)28/h16-18H,5-15H2,1-4H3,(H2-,23,24,25,26,27,28)
InChIKeyJVQLBDUGVDUOPU-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.81
Rot. Bonds17

About 2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate

2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate (PubChem CID 177474284) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate.

Molecular Properties

Compound Name2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate
PubChem CID177474284
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC Name2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate
SMILESCCCCCCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C21H39NO6/c1-5-6-7-8-9-10-11-12-13-14-15-22(16(2)19(23)24,17(3)20(25)26)18(4)21(27)28/h16-18H,5-15H2,1-4H3,(H2-,23,24,25,26,27,28)
InChIKeyJVQLBDUGVDUOPU-UHFFFAOYSA-N
XLogP2.81
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.81
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)-octadecylazaniumyl]propanoate
CID 177468186
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
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)-non-8-enylazaniumyl]propanoate
CID 177489287
2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate
CID 177462704
1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
1-carboxyethyl(trihexyl)azanium
CID 139977305
2-[bis(1-carboxyethyl)-[(E)-pentadec-1-enyl]azaniumyl]propanoate
CID 177492526
2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate
CID 177423064

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate?
The IUPAC name of 2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate (CID 177474284) is 2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate.
What is the SMILES notation for 2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate?
The canonical SMILES for 2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate is CCCCCCCCCCCC[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)-dodecylazaniumyl]propanoate?
The InChIKey is JVQLBDUGVDUOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO6/c1-5-6-7-8-9-10-11-12-13-14-15-22(16(2)19(23)24,17(3)20(25)26)18(4)21(27)28/h16-18H,5-15H2,1-4H3,(H2-,23,24,25,26,27,28).
What are the key properties of 2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate?
2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate has a molecular weight of 401.54 g/mol, XLogP of 2.81, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate is sourced from PubChem (CID 177474284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).