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

C27H51NO6 — CID 177468186

IUPAC2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate
SMILESCCCCCCCCCCCCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C27H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(22(2)25(29)30,23(3)26(31)32)24(4)27(33)34/h22-24H,5-21H2,1-4H3,(H2-,29,30,31,32,33,34)
InChIKeyQPFKJASVXZRNQD-UHFFFAOYSA-N
MW485.71 g/mol
LogP5.15
Rot. Bonds23

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

2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate (PubChem CID 177468186) has the molecular formula C27H51NO6 and a molecular weight of 485.71 g/mol. Its IUPAC name is 2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate.

Molecular Properties

Compound Name2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate
PubChem CID177468186
Molecular FormulaC27H51NO6
Molecular Weight485.71 g/mol
Exact Mass485.37
IUPAC Name2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate
SMILESCCCCCCCCCCCCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C27H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(22(2)25(29)30,23(3)26(31)32)24(4)27(33)34/h22-24H,5-21H2,1-4H3,(H2-,29,30,31,32,33,34)
InChIKeyQPFKJASVXZRNQD-UHFFFAOYSA-N
XLogP5.15
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 55.15
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)-dodecylazaniumyl]propanoate
CID 177474284
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)-octadecylazaniumyl]propanoate?
The IUPAC name of 2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate (CID 177468186) is 2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate.
What is the SMILES notation for 2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate?
The canonical SMILES for 2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate is CCCCCCCCCCCCCCCCCC[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)-octadecylazaniumyl]propanoate?
The InChIKey is QPFKJASVXZRNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(22(2)25(29)30,23(3)26(31)32)24(4)27(33)34/h22-24H,5-21H2,1-4H3,(H2-,29,30,31,32,33,34).
What are the key properties of 2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate?
2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate has a molecular weight of 485.71 g/mol, XLogP of 5.15, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate is sourced from PubChem (CID 177468186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).