4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate

C31H57NO6 — CID 177486419

IUPAC4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate
SMILESC=CCCCCCCCCCCCCCCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C31H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-32(26-19-22-29(33)34,27-20-23-30(35)36)28-21-24-31(37)38/h2H,1,3-28H2,(H2-,33,34,35,36,37,38)
InChIKeyXNNVJKGVEDLSKD-UHFFFAOYSA-N
MW539.80 g/mol
LogP6.49
Rot. Bonds30

About 4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate

4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate (PubChem CID 177486419) has the molecular formula C31H57NO6 and a molecular weight of 539.80 g/mol. Its IUPAC name is 4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate.

Molecular Properties

Compound Name4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate
PubChem CID177486419
Molecular FormulaC31H57NO6
Molecular Weight539.80 g/mol
Exact Mass539.42
IUPAC Name4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate
SMILESC=CCCCCCCCCCCCCCCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C31H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-32(26-19-22-29(33)34,27-20-23-30(35)36)28-21-24-31(37)38/h2H,1,3-28H2,(H2-,33,34,35,36,37,38)
InChIKeyXNNVJKGVEDLSKD-UHFFFAOYSA-N
XLogP6.49
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
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

4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate
CID 177447962
5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
CID 177410740
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101282012
3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate
CID 177410502
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
CID 177404040
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236
calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281056
5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate
CID 177427117

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate?
The IUPAC name of 4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate (CID 177486419) is 4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate.
What is the SMILES notation for 4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate?
The canonical SMILES for 4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate is C=CCCCCCCCCCCCCCCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O.
What is the InChIKey of 4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate?
The InChIKey is XNNVJKGVEDLSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-32(26-19-22-29(33)34,27-20-23-30(35)36)28-21-24-31(37)38/h2H,1,3-28H2,(H2-,33,34,35,36,37,38).
What are the key properties of 4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate?
4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate has a molecular weight of 539.80 g/mol, XLogP of 6.49, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate is sourced from PubChem (CID 177486419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).