2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate

C33H61NO6 — CID 177422873

IUPAC2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate
SMILESCCCCCCCCC/C=C/CCCCCCC[N+](C(CCC)C(=O)[O-])(C(CCC)C(=O)O)C(CCC)C(=O)O
InChIInChI=1S/C33H61NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-34(28(24-6-2)31(35)36,29(25-7-3)32(37)38)30(26-8-4)33(39)40/h16-17,28-30H,5-15,18-27H2,1-4H3,(H2-,35,36,37,38,39,40)/b17-16+
InChIKeyQFFIJTGEPIVMQQ-WUKNDPDISA-N
MW567.85 g/mol
LogP7.27
Rot. Bonds28

About 2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate

2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate (PubChem CID 177422873) has the molecular formula C33H61NO6 and a molecular weight of 567.85 g/mol. Its IUPAC name is 2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate
PubChem CID177422873
Molecular FormulaC33H61NO6
Molecular Weight567.85 g/mol
Exact Mass567.45
IUPAC Name2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate
SMILESCCCCCCCCC/C=C/CCCCCCC[N+](C(CCC)C(=O)[O-])(C(CCC)C(=O)O)C(CCC)C(=O)O
InChIInChI=1S/C33H61NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-34(28(24-6-2)31(35)36,29(25-7-3)32(37)38)30(26-8-4)33(39)40/h16-17,28-30H,5-15,18-27H2,1-4H3,(H2-,35,36,37,38,39,40)/b17-16+
InChIKeyQFFIJTGEPIVMQQ-WUKNDPDISA-N
XLogP7.27
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.85
LogP ≤ 57.27
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)-docos-17-enyl]azaniumyl]pentanoate
CID 177417799
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)-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
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate?
The IUPAC name of 2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate (CID 177422873) is 2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate.
What is the SMILES notation for 2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate?
The canonical SMILES for 2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate is CCCCCCCCC/C=C/CCCCCCC[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)-octadec-8-enyl]azaniumyl]pentanoate?
The InChIKey is QFFIJTGEPIVMQQ-WUKNDPDISA-N. The full InChI is InChI=1S/C33H61NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-34(28(24-6-2)31(35)36,29(25-7-3)32(37)38)30(26-8-4)33(39)40/h16-17,28-30H,5-15,18-27H2,1-4H3,(H2-,35,36,37,38,39,40)/b17-16+.
What are the key properties of 2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate?
2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate has a molecular weight of 567.85 g/mol, XLogP of 7.27, 28 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)-octadec-8-enyl]azaniumyl]pentanoate is sourced from PubChem (CID 177422873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).