2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate

C37H69NO6 — CID 177417799

IUPAC2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate
SMILESCCCC/C=C/CCCCCCCCCCCCCCCC[N+](C(CCC)C(=O)[O-])(C(CCC)C(=O)O)C(CCC)C(=O)O
InChIInChI=1S/C37H69NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-38(32(28-6-2)35(39)40,33(29-7-3)36(41)42)34(30-8-4)37(43)44/h11-12,32-34H,5-10,13-31H2,1-4H3,(H2-,39,40,41,42,43,44)/b12-11+
InChIKeyJNGJVFGZBMEOHO-VAWYXSNFSA-N
MW623.96 g/mol
LogP8.83
Rot. Bonds32

About 2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate

2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate (PubChem CID 177417799) has the molecular formula C37H69NO6 and a molecular weight of 623.96 g/mol. Its IUPAC name is 2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate
PubChem CID177417799
Molecular FormulaC37H69NO6
Molecular Weight623.96 g/mol
Exact Mass623.51
IUPAC Name2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate
SMILESCCCC/C=C/CCCCCCCCCCCCCCCC[N+](C(CCC)C(=O)[O-])(C(CCC)C(=O)O)C(CCC)C(=O)O
InChIInChI=1S/C37H69NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-38(32(28-6-2)35(39)40,33(29-7-3)36(41)42)34(30-8-4)37(43)44/h11-12,32-34H,5-10,13-31H2,1-4H3,(H2-,39,40,41,42,43,44)/b12-11+
InChIKeyJNGJVFGZBMEOHO-VAWYXSNFSA-N
XLogP8.83
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.96
LogP ≤ 58.83
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)-tricos-18-enyl]azaniumyl]pentanoate
CID 177388231
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)-docos-17-enyl]azaniumyl]pentanoate?
The IUPAC name of 2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate (CID 177417799) is 2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate.
What is the SMILES notation for 2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate?
The canonical SMILES for 2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate is CCCC/C=C/CCCCCCCCCCCCCCCC[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)-docos-17-enyl]azaniumyl]pentanoate?
The InChIKey is JNGJVFGZBMEOHO-VAWYXSNFSA-N. The full InChI is InChI=1S/C37H69NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-38(32(28-6-2)35(39)40,33(29-7-3)36(41)42)34(30-8-4)37(43)44/h11-12,32-34H,5-10,13-31H2,1-4H3,(H2-,39,40,41,42,43,44)/b12-11+.
What are the key properties of 2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate?
2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate has a molecular weight of 623.96 g/mol, XLogP of 8.83, 32 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)-docos-17-enyl]azaniumyl]pentanoate is sourced from PubChem (CID 177417799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).