3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate

C30H57NO6 — CID 177463030

IUPAC3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C30H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31(25-21-28(32)33,26-22-29(34)35)27-23-30(36)37/h2-27H2,1H3,(H2-,32,33,34,35,36,37)
InChIKeyTYLUUBWLMUWFTF-UHFFFAOYSA-N
MW527.79 g/mol
LogP6.32
Rot. Bonds29

About 3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate

3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate (PubChem CID 177463030) has the molecular formula C30H57NO6 and a molecular weight of 527.79 g/mol. Its IUPAC name is 3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate
PubChem CID177463030
Molecular FormulaC30H57NO6
Molecular Weight527.79 g/mol
Exact Mass527.42
IUPAC Name3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C30H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31(25-21-28(32)33,26-22-29(34)35)27-23-30(36)37/h2-27H2,1H3,(H2-,32,33,34,35,36,37)
InChIKeyTYLUUBWLMUWFTF-UHFFFAOYSA-N
XLogP6.32
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 56.32
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

3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate
CID 177456913
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)-tetradec-4-enyl]azaniumyl]propanoate
CID 177469710
3-[diethyl(hexadecyl)azaniumyl]propanoate
CID 18764665
3-[bis(2-carboxyethyl)-[(E)-hexadec-3-enyl]azaniumyl]propanoate
CID 177486368
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate
CID 177411360
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate?
The IUPAC name of 3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate (CID 177463030) is 3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate.
What is the SMILES notation for 3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate?
The canonical SMILES for 3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate is CCCCCCCCCCCCCCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate?
The InChIKey is TYLUUBWLMUWFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31(25-21-28(32)33,26-22-29(34)35)27-23-30(36)37/h2-27H2,1H3,(H2-,32,33,34,35,36,37).
What are the key properties of 3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate?
3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate has a molecular weight of 527.79 g/mol, XLogP of 6.32, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate is sourced from PubChem (CID 177463030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).