2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate

C31H57NO6 — CID 177447460

IUPAC2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate
SMILESCCCCCCCC/C=C/CCCCCC[N+](CC(CC)C(=O)[O-])(CC(CC)C(=O)O)CC(CC)C(=O)O
InChIInChI=1S/C31H57NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(23-26(6-2)29(33)34,24-27(7-3)30(35)36)25-28(8-4)31(37)38/h15-16,26-28H,5-14,17-25H2,1-4H3,(H2-,33,34,35,36,37,38)/b16-15+
InChIKeyPTTVSOMOTGFANI-FOCLMDBBSA-N
MW539.80 g/mol
LogP6.06
Rot. Bonds26

About 2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate

2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate (PubChem CID 177447460) has the molecular formula C31H57NO6 and a molecular weight of 539.80 g/mol. Its IUPAC name is 2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate.

Molecular Properties

Compound Name2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate
PubChem CID177447460
Molecular FormulaC31H57NO6
Molecular Weight539.80 g/mol
Exact Mass539.42
IUPAC Name2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate
SMILESCCCCCCCC/C=C/CCCCCC[N+](CC(CC)C(=O)[O-])(CC(CC)C(=O)O)CC(CC)C(=O)O
InChIInChI=1S/C31H57NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(23-26(6-2)29(33)34,24-27(7-3)30(35)36)25-28(8-4)31(37)38/h15-16,26-28H,5-14,17-25H2,1-4H3,(H2-,33,34,35,36,37,38)/b16-15+
InChIKeyPTTVSOMOTGFANI-FOCLMDBBSA-N
XLogP6.06
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 ≤ 56.06
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

2-[[bis(2-carboxybutyl)-[(E)-tridec-6-enyl]azaniumyl]methyl]butanoate
CID 177479127
2-[[bis(2-carboxybutyl)-[(E)-tricos-11-enyl]azaniumyl]methyl]butanoate
CID 177390456
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)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate?
The IUPAC name of 2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate (CID 177447460) is 2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate.
What is the SMILES notation for 2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate?
The canonical SMILES for 2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate is CCCCCCCC/C=C/CCCCCC[N+](CC(CC)C(=O)[O-])(CC(CC)C(=O)O)CC(CC)C(=O)O.
What is the InChIKey of 2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate?
The InChIKey is PTTVSOMOTGFANI-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H57NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(23-26(6-2)29(33)34,24-27(7-3)30(35)36)25-28(8-4)31(37)38/h15-16,26-28H,5-14,17-25H2,1-4H3,(H2-,33,34,35,36,37,38)/b16-15+.
What are the key properties of 2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate?
2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate has a molecular weight of 539.80 g/mol, XLogP of 6.06, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate is sourced from PubChem (CID 177447460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).