2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate

C31H57NO6 — CID 177476139

IUPAC2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
SMILESCCCCCCCCC/C=C/CCCCCCCC[N+](C(CC)C(=O)[O-])(C(CC)C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C31H57NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(26(6-2)29(33)34,27(7-3)30(35)36)28(8-4)31(37)38/h16-17,26-28H,5-15,18-25H2,1-4H3,(H2-,33,34,35,36,37,38)/b17-16+
InChIKeyIPVWABRPPCLRSP-WUKNDPDISA-N
MW539.80 g/mol
LogP6.49
Rot. Bonds26

About 2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate

2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate (PubChem CID 177476139) has the molecular formula C31H57NO6 and a molecular weight of 539.80 g/mol. Its IUPAC name is 2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Name2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
PubChem CID177476139
Molecular FormulaC31H57NO6
Molecular Weight539.80 g/mol
Exact Mass539.42
IUPAC Name2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
SMILESCCCCCCCCC/C=C/CCCCCCCC[N+](C(CC)C(=O)[O-])(C(CC)C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C31H57NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(26(6-2)29(33)34,27(7-3)30(35)36)28(8-4)31(37)38/h16-17,26-28H,5-15,18-25H2,1-4H3,(H2-,33,34,35,36,37,38)/b17-16+
InChIKeyIPVWABRPPCLRSP-WUKNDPDISA-N
XLogP6.49
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 56.49
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-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395
2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate
CID 177466680
2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate
CID 177422873
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-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate
CID 177489299
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078
sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281923
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate?
The IUPAC name of 2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate (CID 177476139) is 2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate.
What is the SMILES notation for 2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate?
The canonical SMILES for 2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate is CCCCCCCCC/C=C/CCCCCCCC[N+](C(CC)C(=O)[O-])(C(CC)C(=O)O)C(CC)C(=O)O.
What is the InChIKey of 2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate?
The InChIKey is IPVWABRPPCLRSP-WUKNDPDISA-N. The full InChI is InChI=1S/C31H57NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(26(6-2)29(33)34,27(7-3)30(35)36)28(8-4)31(37)38/h16-17,26-28H,5-15,18-25H2,1-4H3,(H2-,33,34,35,36,37,38)/b17-16+.
What are the key properties of 2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate?
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate has a molecular weight of 539.80 g/mol, XLogP of 6.49, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate is sourced from PubChem (CID 177476139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).