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

C34H63NO6 — CID 177462206

IUPAC3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/[N+](CC(C)C(=O)[O-])(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C34H63NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(26-29(2)32(36)37,27-30(3)33(38)39)28-31(4)34(40)41/h24-25,29-31H,5-23,26-28H2,1-4H3,(H2-,36,37,38,39,40,41)/b25-24+
InChIKeyUSXZINUNTNVLAW-OCOZRVBESA-N
MW581.88 g/mol
LogP7.58
Rot. Bonds29

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

3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate (PubChem CID 177462206) has the molecular formula C34H63NO6 and a molecular weight of 581.88 g/mol. Its IUPAC name is 3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Name3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate
PubChem CID177462206
Molecular FormulaC34H63NO6
Molecular Weight581.88 g/mol
Exact Mass581.47
IUPAC Name3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/[N+](CC(C)C(=O)[O-])(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C34H63NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(26-29(2)32(36)37,27-30(3)33(38)39)28-31(4)34(40)41/h24-25,29-31H,5-23,26-28H2,1-4H3,(H2-,36,37,38,39,40,41)/b25-24+
InChIKeyUSXZINUNTNVLAW-OCOZRVBESA-N
XLogP7.58
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.88
LogP ≤ 57.58
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)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate
CID 177416264
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)-docos-1-enyl]azaniumyl]-2-methylpropanoate?
The IUPAC name of 3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate (CID 177462206) is 3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate.
What is the SMILES notation for 3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate?
The canonical SMILES for 3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate is CCCCCCCCCCCCCCCCCCCC/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)-docos-1-enyl]azaniumyl]-2-methylpropanoate?
The InChIKey is USXZINUNTNVLAW-OCOZRVBESA-N. The full InChI is InChI=1S/C34H63NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(26-29(2)32(36)37,27-30(3)33(38)39)28-31(4)34(40)41/h24-25,29-31H,5-23,26-28H2,1-4H3,(H2-,36,37,38,39,40,41)/b25-24+.
What are the key properties of 3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate?
3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate has a molecular weight of 581.88 g/mol, XLogP of 7.58, 29 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)-docos-1-enyl]azaniumyl]-2-methylpropanoate is sourced from PubChem (CID 177462206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).