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

C33H63NO6 — CID 177456913

IUPAC3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C33H63NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-34(28-24-31(35)36,29-25-32(37)38)30-26-33(39)40/h2-30H2,1H3,(H2-,35,36,37,38,39,40)
InChIKeyLQEITJZGSSTWKI-UHFFFAOYSA-N
MW569.87 g/mol
LogP7.49
Rot. Bonds32

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

3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate (PubChem CID 177456913) has the molecular formula C33H63NO6 and a molecular weight of 569.87 g/mol. Its IUPAC name is 3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate
PubChem CID177456913
Molecular FormulaC33H63NO6
Molecular Weight569.87 g/mol
Exact Mass569.47
IUPAC Name3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C33H63NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-34(28-24-31(35)36,29-25-32(37)38)30-26-33(39)40/h2-30H2,1H3,(H2-,35,36,37,38,39,40)
InChIKeyLQEITJZGSSTWKI-UHFFFAOYSA-N
XLogP7.49
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.87
LogP ≤ 57.49
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)-henicosylazaniumyl]propanoate
CID 177463030
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
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)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate?
The IUPAC name of 3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate (CID 177456913) is 3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate.
What is the SMILES notation for 3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate?
The canonical SMILES for 3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate is CCCCCCCCCCCCCCCCCCCCCCCC[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate?
The InChIKey is LQEITJZGSSTWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-34(28-24-31(35)36,29-25-32(37)38)30-26-33(39)40/h2-30H2,1H3,(H2-,35,36,37,38,39,40).
What are the key properties of 3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate?
3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate has a molecular weight of 569.87 g/mol, XLogP of 7.49, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate is sourced from PubChem (CID 177456913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).