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

C38H71NO6 — CID 177454191

IUPAC4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCC/C=C/CCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C38H71NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-39(30-26-33(2)36(40)41,31-27-34(3)37(42)43)32-28-35(4)38(44)45/h22-23,33-35H,5-21,24-32H2,1-4H3,(H2-,40,41,42,43,44,45)/b23-22+
InChIKeyNVBGGWGMHSYBOR-GHVJWSGMSA-N
MW637.99 g/mol
LogP8.79
Rot. Bonds33

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

4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate (PubChem CID 177454191) has the molecular formula C38H71NO6 and a molecular weight of 637.99 g/mol. Its IUPAC name is 4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate.

Molecular Properties

Compound Name4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
PubChem CID177454191
Molecular FormulaC38H71NO6
Molecular Weight637.99 g/mol
Exact Mass637.53
IUPAC Name4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCC/C=C/CCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C38H71NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-39(30-26-33(2)36(40)41,31-27-34(3)37(42)43)32-28-35(4)38(44)45/h22-23,33-35H,5-21,24-32H2,1-4H3,(H2-,40,41,42,43,44,45)/b23-22+
InChIKeyNVBGGWGMHSYBOR-GHVJWSGMSA-N
XLogP8.79
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.99
LogP ≤ 58.79
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'}

Analyze 4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium
CID 177422800
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
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
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

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate?
The IUPAC name of 4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate (CID 177454191) is 4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate.
What is the SMILES notation for 4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate?
The canonical SMILES for 4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate is CCCCCCCCCCCCCCCCCC/C=C/CCC[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)-tricos-4-enyl]azaniumyl]-2-methylbutanoate?
The InChIKey is NVBGGWGMHSYBOR-GHVJWSGMSA-N. The full InChI is InChI=1S/C38H71NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-39(30-26-33(2)36(40)41,31-27-34(3)37(42)43)32-28-35(4)38(44)45/h22-23,33-35H,5-21,24-32H2,1-4H3,(H2-,40,41,42,43,44,45)/b23-22+.
What are the key properties of 4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate?
4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate has a molecular weight of 637.99 g/mol, XLogP of 8.79, 33 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)-tricos-4-enyl]azaniumyl]-2-methylbutanoate is sourced from PubChem (CID 177454191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).