4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate

C39H73NO6 — CID 177388702

IUPAC4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
SMILESCCCCCCCCCCCCCCC/C=C/CCCCCCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C39H73NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-40(31-27-34(2)37(41)42,32-28-35(3)38(43)44)33-29-36(4)39(45)46/h19-20,34-36H,5-18,21-33H2,1-4H3,(H2-,41,42,43,44,45,46)/b20-19+
InChIKeyJHZJOKXFXBUZKW-FMQUCBEESA-N
MW652.01 g/mol
LogP9.18
Rot. Bonds34

About 4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate

4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate (PubChem CID 177388702) has the molecular formula C39H73NO6 and a molecular weight of 652.01 g/mol. Its IUPAC name is 4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate.

Molecular Properties

Compound Name4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
PubChem CID177388702
Molecular FormulaC39H73NO6
Molecular Weight652.01 g/mol
Exact Mass651.54
IUPAC Name4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
SMILESCCCCCCCCCCCCCCC/C=C/CCCCCCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C39H73NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-40(31-27-34(2)37(41)42,32-28-35(3)38(43)44)33-29-36(4)39(45)46/h19-20,34-36H,5-18,21-33H2,1-4H3,(H2-,41,42,43,44,45,46)/b20-19+
InChIKeyJHZJOKXFXBUZKW-FMQUCBEESA-N
XLogP9.18
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.01
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176
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
4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate
CID 177396202
tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium
CID 177422800
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate?
The IUPAC name of 4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate (CID 177388702) is 4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate.
What is the SMILES notation for 4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate?
The canonical SMILES for 4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate is CCCCCCCCCCCCCCC/C=C/CCCCCCC[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)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate?
The InChIKey is JHZJOKXFXBUZKW-FMQUCBEESA-N. The full InChI is InChI=1S/C39H73NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-40(31-27-34(2)37(41)42,32-28-35(3)38(43)44)33-29-36(4)39(45)46/h19-20,34-36H,5-18,21-33H2,1-4H3,(H2-,41,42,43,44,45,46)/b20-19+.
What are the key properties of 4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate?
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate has a molecular weight of 652.01 g/mol, XLogP of 9.18, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate is sourced from PubChem (CID 177388702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).