2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate

C38H71NO6 — CID 177388231

IUPAC2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate
SMILESCCCC/C=C/CCCCCCCCCCCCCCCCC[N+](C(CCC)C(=O)[O-])(C(CCC)C(=O)O)C(CCC)C(=O)O
InChIInChI=1S/C38H71NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-39(33(29-6-2)36(40)41,34(30-7-3)37(42)43)35(31-8-4)38(44)45/h11-12,33-35H,5-10,13-32H2,1-4H3,(H2-,40,41,42,43,44,45)/b12-11+
InChIKeyDXPKPVKSCXYZHR-VAWYXSNFSA-N
MW637.99 g/mol
LogP9.22
Rot. Bonds33

About 2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate

2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate (PubChem CID 177388231) has the molecular formula C38H71NO6 and a molecular weight of 637.99 g/mol. Its IUPAC name is 2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate
PubChem CID177388231
Molecular FormulaC38H71NO6
Molecular Weight637.99 g/mol
Exact Mass637.53
IUPAC Name2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate
SMILESCCCC/C=C/CCCCCCCCCCCCCCCCC[N+](C(CCC)C(=O)[O-])(C(CCC)C(=O)O)C(CCC)C(=O)O
InChIInChI=1S/C38H71NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-39(33(29-6-2)36(40)41,34(30-7-3)37(42)43)35(31-8-4)38(44)45/h11-12,33-35H,5-10,13-32H2,1-4H3,(H2-,40,41,42,43,44,45)/b12-11+
InChIKeyDXPKPVKSCXYZHR-VAWYXSNFSA-N
XLogP9.22
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 ≤ 59.22
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

2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate
CID 177417799
2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate
CID 177422873
2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate
CID 177483250
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395
2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate
CID 177466680
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate
CID 177489299
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate?
The IUPAC name of 2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate (CID 177388231) is 2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate.
What is the SMILES notation for 2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate?
The canonical SMILES for 2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate is CCCC/C=C/CCCCCCCCCCCCCCCCC[N+](C(CCC)C(=O)[O-])(C(CCC)C(=O)O)C(CCC)C(=O)O.
What is the InChIKey of 2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate?
The InChIKey is DXPKPVKSCXYZHR-VAWYXSNFSA-N. The full InChI is InChI=1S/C38H71NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-39(33(29-6-2)36(40)41,34(30-7-3)37(42)43)35(31-8-4)38(44)45/h11-12,33-35H,5-10,13-32H2,1-4H3,(H2-,40,41,42,43,44,45)/b12-11+.
What are the key properties of 2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate?
2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate has a molecular weight of 637.99 g/mol, XLogP of 9.22, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate is sourced from PubChem (CID 177388231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).