3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate

C32H59NO6 — CID 177443934

IUPAC3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
SMILESCCCCCCCCCC/C=C/CCCCCCCC[N+](CC(C)C(=O)[O-])(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C32H59NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(24-27(2)30(34)35,25-28(3)31(36)37)26-29(4)32(38)39/h14-15,27-29H,5-13,16-26H2,1-4H3,(H2-,34,35,36,37,38,39)/b15-14+
InChIKeyQWEOBLKOCIQILD-CCEZHUSRSA-N
MW553.83 g/mol
LogP6.45
Rot. Bonds27

About 3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate

3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate (PubChem CID 177443934) has the molecular formula C32H59NO6 and a molecular weight of 553.83 g/mol. Its IUPAC name is 3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Name3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
PubChem CID177443934
Molecular FormulaC32H59NO6
Molecular Weight553.83 g/mol
Exact Mass553.43
IUPAC Name3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
SMILESCCCCCCCCCC/C=C/CCCCCCCC[N+](CC(C)C(=O)[O-])(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C32H59NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(24-27(2)30(34)35,25-28(3)31(36)37)26-29(4)32(38)39/h14-15,27-29H,5-13,16-26H2,1-4H3,(H2-,34,35,36,37,38,39)/b15-14+
InChIKeyQWEOBLKOCIQILD-CCEZHUSRSA-N
XLogP6.45
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 56.45
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

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
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
calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
CID 101279524
3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate
CID 177491000
3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate
CID 177416264
3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate
CID 177462206
potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281855
lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281967

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate?
The IUPAC name of 3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate (CID 177443934) is 3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate.
What is the SMILES notation for 3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate?
The canonical SMILES for 3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate is CCCCCCCCCC/C=C/CCCCCCCC[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)-icos-9-enyl]azaniumyl]-2-methylpropanoate?
The InChIKey is QWEOBLKOCIQILD-CCEZHUSRSA-N. The full InChI is InChI=1S/C32H59NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(24-27(2)30(34)35,25-28(3)31(36)37)26-29(4)32(38)39/h14-15,27-29H,5-13,16-26H2,1-4H3,(H2-,34,35,36,37,38,39)/b15-14+.
What are the key properties of 3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate?
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate has a molecular weight of 553.83 g/mol, XLogP of 6.45, 27 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)-icos-9-enyl]azaniumyl]-2-methylpropanoate is sourced from PubChem (CID 177443934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).