5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate

C32H59NO6 — CID 177427117

IUPAC5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate
SMILESC/C=C/CCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C32H59NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-33(27-20-16-23-30(34)35,28-21-17-24-31(36)37)29-22-18-25-32(38)39/h2-3H,4-29H2,1H3,(H2-,34,35,36,37,38,39)/b3-2+
InChIKeyFZUNZERXTBFPSN-NSCUHMNNSA-N
MW553.83 g/mol
LogP6.88
Rot. Bonds30

About 5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate

5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate (PubChem CID 177427117) has the molecular formula C32H59NO6 and a molecular weight of 553.83 g/mol. Its IUPAC name is 5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate
PubChem CID177427117
Molecular FormulaC32H59NO6
Molecular Weight553.83 g/mol
Exact Mass553.43
IUPAC Name5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate
SMILESC/C=C/CCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C32H59NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-33(27-20-16-23-30(34)35,28-21-17-24-31(36)37)29-22-18-25-32(38)39/h2-3H,4-29H2,1H3,(H2-,34,35,36,37,38,39)/b3-2+
InChIKeyFZUNZERXTBFPSN-NSCUHMNNSA-N
XLogP6.88
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 56.88
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

5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate
CID 177444688
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
CID 101282011
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281990
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038
5-[bis(4-carboxybutyl)-[(E)-docos-4-enyl]azaniumyl]pentanoate
CID 177488974
5-[bis(4-carboxybutyl)-[(E)-tricos-20-enyl]azaniumyl]pentanoate
CID 177484362
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate?
The IUPAC name of 5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate (CID 177427117) is 5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate.
What is the SMILES notation for 5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate?
The canonical SMILES for 5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate is C/C=C/CCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O.
What is the InChIKey of 5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate?
The InChIKey is FZUNZERXTBFPSN-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H59NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-33(27-20-16-23-30(34)35,28-21-17-24-31(36)37)29-22-18-25-32(38)39/h2-3H,4-29H2,1H3,(H2-,34,35,36,37,38,39)/b3-2+.
What are the key properties of 5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate?
5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate has a molecular weight of 553.83 g/mol, XLogP of 6.88, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate is sourced from PubChem (CID 177427117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).