3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate

C31H57NO6 — CID 177491000

IUPAC3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate
SMILESC=CCCCCCCCCCCCCCCCCC[N+](CC(C)C(=O)[O-])(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C31H57NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(23-26(2)29(33)34,24-27(3)30(35)36)25-28(4)31(37)38/h5,26-28H,1,6-25H2,2-4H3,(H2-,33,34,35,36,37,38)
InChIKeySQVANGNNQUSLGZ-UHFFFAOYSA-N
MW539.80 g/mol
LogP6.06
Rot. Bonds27

About 3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate

3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate (PubChem CID 177491000) has the molecular formula C31H57NO6 and a molecular weight of 539.80 g/mol. Its IUPAC name is 3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Name3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate
PubChem CID177491000
Molecular FormulaC31H57NO6
Molecular Weight539.80 g/mol
Exact Mass539.42
IUPAC Name3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate
SMILESC=CCCCCCCCCCCCCCCCCC[N+](CC(C)C(=O)[O-])(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C31H57NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(23-26(2)29(33)34,24-27(3)30(35)36)25-28(4)31(37)38/h5,26-28H,1,6-25H2,2-4H3,(H2-,33,34,35,36,37,38)
InChIKeySQVANGNNQUSLGZ-UHFFFAOYSA-N
XLogP6.06
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 56.06
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

lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate
CID 101281872
4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate
CID 177396202
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
CID 177443934
3-[bis(2-carboxypropyl)-[(E)-octadec-11-enyl]azaniumyl]-2-methylpropanoate
CID 177443645
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
(2R)-2-methylnon-8-enoic acid
CID 129385535
calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
CID 101279524
2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
CID 177489287
potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281855
lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281967
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate?
The IUPAC name of 3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate (CID 177491000) is 3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate.
What is the SMILES notation for 3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate?
The canonical SMILES for 3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate is C=CCCCCCCCCCCCCCCCCC[N+](CC(C)C(=O)[O-])(CC(C)C(=O)O)CC(C)C(=O)O.
What is the InChIKey of 3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate?
The InChIKey is SQVANGNNQUSLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(23-26(2)29(33)34,24-27(3)30(35)36)25-28(4)31(37)38/h5,26-28H,1,6-25H2,2-4H3,(H2-,33,34,35,36,37,38).
What are the key properties of 3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate?
3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate has a molecular weight of 539.80 g/mol, XLogP of 6.06, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate is sourced from PubChem (CID 177491000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).