4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate

C29H53NO6 — CID 177396202

IUPAC4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate
SMILESC=CCCCCCCCCCCCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C29H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30(21-17-24(2)27(31)32,22-18-25(3)28(33)34)23-19-26(4)29(35)36/h5,24-26H,1,6-23H2,2-4H3,(H2-,31,32,33,34,35,36)
InChIKeyZWZLRYHTBNGSDY-UHFFFAOYSA-N
MW511.74 g/mol
LogP5.28
Rot. Bonds25

About 4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate

4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate (PubChem CID 177396202) has the molecular formula C29H53NO6 and a molecular weight of 511.74 g/mol. Its IUPAC name is 4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate.

Molecular Properties

Compound Name4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate
PubChem CID177396202
Molecular FormulaC29H53NO6
Molecular Weight511.74 g/mol
Exact Mass511.39
IUPAC Name4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate
SMILESC=CCCCCCCCCCCCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C29H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30(21-17-24(2)27(31)32,22-18-25(3)28(33)34)23-19-26(4)29(35)36/h5,24-26H,1,6-23H2,2-4H3,(H2-,31,32,33,34,35,36)
InChIKeyZWZLRYHTBNGSDY-UHFFFAOYSA-N
XLogP5.28
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.74
LogP ≤ 55.28
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-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate
CID 177491000
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394
4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
CID 177454191
lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate
CID 101281872
(2R)-2-methylnon-8-enoic acid
CID 129385535
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176
2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
CID 177489287
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

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate?
The IUPAC name of 4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate (CID 177396202) is 4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate.
What is the SMILES notation for 4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate?
The canonical SMILES for 4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate is C=CCCCCCCCCCCCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O.
What is the InChIKey of 4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate?
The InChIKey is ZWZLRYHTBNGSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30(21-17-24(2)27(31)32,22-18-25(3)28(33)34)23-19-26(4)29(35)36/h5,24-26H,1,6-23H2,2-4H3,(H2-,31,32,33,34,35,36).
What are the key properties of 4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate?
4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate has a molecular weight of 511.74 g/mol, XLogP of 5.28, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate is sourced from PubChem (CID 177396202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).