3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate

C26H47NO6 — CID 177416264

IUPAC3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate
SMILESCCCCCCCCCCCC/C=C/[N+](CC(C)C(=O)[O-])(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C26H47NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(18-21(2)24(28)29,19-22(3)25(30)31)20-23(4)26(32)33/h16-17,21-23H,5-15,18-20H2,1-4H3,(H2-,28,29,30,31,32,33)/b17-16+
InChIKeyUDHQUHZFLSZSJX-WUKNDPDISA-N
MW469.66 g/mol
LogP4.46
Rot. Bonds21

About 3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate

3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate (PubChem CID 177416264) has the molecular formula C26H47NO6 and a molecular weight of 469.66 g/mol. Its IUPAC name is 3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Name3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate
PubChem CID177416264
Molecular FormulaC26H47NO6
Molecular Weight469.66 g/mol
Exact Mass469.34
IUPAC Name3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate
SMILESCCCCCCCCCCCC/C=C/[N+](CC(C)C(=O)[O-])(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C26H47NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(18-21(2)24(28)29,19-22(3)25(30)31)20-23(4)26(32)33/h16-17,21-23H,5-15,18-20H2,1-4H3,(H2-,28,29,30,31,32,33)/b17-16+
InChIKeyUDHQUHZFLSZSJX-WUKNDPDISA-N
XLogP4.46
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.46
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-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate
CID 177462206
sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate
CID 101281957
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
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate
CID 177423064
2-[bis(1-carboxyethyl)-[(E)-pentadec-1-enyl]azaniumyl]propanoate
CID 177492526
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
CID 177454191
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394
calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
CID 101279524

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate?
The IUPAC name of 3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate (CID 177416264) is 3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate.
What is the SMILES notation for 3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate?
The canonical SMILES for 3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate is CCCCCCCCCCCC/C=C/[N+](CC(C)C(=O)[O-])(CC(C)C(=O)O)CC(C)C(=O)O.
What is the InChIKey of 3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate?
The InChIKey is UDHQUHZFLSZSJX-WUKNDPDISA-N. The full InChI is InChI=1S/C26H47NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(18-21(2)24(28)29,19-22(3)25(30)31)20-23(4)26(32)33/h16-17,21-23H,5-15,18-20H2,1-4H3,(H2-,28,29,30,31,32,33)/b17-16+.
What are the key properties of 3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate?
3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate has a molecular weight of 469.66 g/mol, XLogP of 4.46, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate is sourced from PubChem (CID 177416264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).