4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate

C26H49NO6 — CID 177467952

IUPAC4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
SMILESCCCCCCCCCCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C26H49NO6/c1-5-6-7-8-9-10-11-12-13-17-27(18-14-21(2)24(28)29,19-15-22(3)25(30)31)20-16-23(4)26(32)33/h21-23H,5-20H2,1-4H3,(H2-,28,29,30,31,32,33)
InChIKeyNUSVQAZJWQGWFM-UHFFFAOYSA-N
MW471.68 g/mol
LogP4.33
Rot. Bonds22

About 4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate

4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate (PubChem CID 177467952) has the molecular formula C26H49NO6 and a molecular weight of 471.68 g/mol. Its IUPAC name is 4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate.

Molecular Properties

Compound Name4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
PubChem CID177467952
Molecular FormulaC26H49NO6
Molecular Weight471.68 g/mol
Exact Mass471.36
IUPAC Name4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
SMILESCCCCCCCCCCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C26H49NO6/c1-5-6-7-8-9-10-11-12-13-17-27(18-14-21(2)24(28)29,19-15-22(3)25(30)31)20-16-23(4)26(32)33/h21-23H,5-20H2,1-4H3,(H2-,28,29,30,31,32,33)
InChIKeyNUSVQAZJWQGWFM-UHFFFAOYSA-N
XLogP4.33
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 54.33
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

4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394
4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
CID 177454191
4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate
CID 177396202
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176
calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
CID 101279524
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
CID 177443934
3-[bis(2-carboxypropyl)-[(E)-octadec-11-enyl]azaniumyl]-2-methylpropanoate
CID 177443645
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208
magnesium bis(2-methylnonanoate)
CID 175226104
heptane;2-methylheptadecanoic acid
CID 175511035
2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)
CID 144564177

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate?
The IUPAC name of 4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate (CID 177467952) is 4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate.
What is the SMILES notation for 4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate?
The canonical SMILES for 4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate is CCCCCCCCCCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O.
What is the InChIKey of 4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate?
The InChIKey is NUSVQAZJWQGWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO6/c1-5-6-7-8-9-10-11-12-13-17-27(18-14-21(2)24(28)29,19-15-22(3)25(30)31)20-16-23(4)26(32)33/h21-23H,5-20H2,1-4H3,(H2-,28,29,30,31,32,33).
What are the key properties of 4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate?
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate has a molecular weight of 471.68 g/mol, XLogP of 4.33, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate is sourced from PubChem (CID 177467952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).