4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate

C27H49NO6 — CID 177456394

IUPAC4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
SMILESCCCC/C=C/CCCCCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C27H49NO6/c1-5-6-7-8-9-10-11-12-13-14-18-28(19-15-22(2)25(29)30,20-16-23(3)26(31)32)21-17-24(4)27(33)34/h8-9,22-24H,5-7,10-21H2,1-4H3,(H2-,29,30,31,32,33,34)/b9-8+
InChIKeySFPPFHWUPXXTCJ-CMDGGOBGSA-N
MW483.69 g/mol
LogP4.50
Rot. Bonds22

About 4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate

4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate (PubChem CID 177456394) has the molecular formula C27H49NO6 and a molecular weight of 483.69 g/mol. Its IUPAC name is 4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate.

Molecular Properties

Compound Name4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
PubChem CID177456394
Molecular FormulaC27H49NO6
Molecular Weight483.69 g/mol
Exact Mass483.36
IUPAC Name4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
SMILESCCCC/C=C/CCCCCC[N+](CCC(C)C(=O)[O-])(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C27H49NO6/c1-5-6-7-8-9-10-11-12-13-14-18-28(19-15-22(2)25(29)30,20-16-23(3)26(31)32)21-17-24(4)27(33)34/h8-9,22-24H,5-7,10-21H2,1-4H3,(H2-,29,30,31,32,33,34)/b9-8+
InChIKeySFPPFHWUPXXTCJ-CMDGGOBGSA-N
XLogP4.50
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.69
LogP ≤ 54.50
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
4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
CID 177454191
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176
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)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208
4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate
CID 177396202
tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium
CID 177422800
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate
CID 87587536
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate?
The IUPAC name of 4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate (CID 177456394) is 4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate.
What is the SMILES notation for 4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate?
The canonical SMILES for 4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate is CCCC/C=C/CCCCCC[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)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate?
The InChIKey is SFPPFHWUPXXTCJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H49NO6/c1-5-6-7-8-9-10-11-12-13-14-18-28(19-15-22(2)25(29)30,20-16-23(3)26(31)32)21-17-24(4)27(33)34/h8-9,22-24H,5-7,10-21H2,1-4H3,(H2-,29,30,31,32,33,34)/b9-8+.
What are the key properties of 4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate?
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate has a molecular weight of 483.69 g/mol, XLogP of 4.50, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate is sourced from PubChem (CID 177456394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).