5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate

C33H61NO6 — CID 177384295

IUPAC5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
SMILESCCCC/C=C/CCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C33H61NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-34(28-21-17-24-31(35)36,29-22-18-25-32(37)38)30-23-19-26-33(39)40/h5-6H,2-4,7-30H2,1H3,(H2-,35,36,37,38,39,40)/b6-5+
InChIKeyZXDCJTWTMYKQGJ-AATRIKPKSA-N
MW567.85 g/mol
LogP7.27
Rot. Bonds31

About 5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate

5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate (PubChem CID 177384295) has the molecular formula C33H61NO6 and a molecular weight of 567.85 g/mol. Its IUPAC name is 5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
PubChem CID177384295
Molecular FormulaC33H61NO6
Molecular Weight567.85 g/mol
Exact Mass567.45
IUPAC Name5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
SMILESCCCC/C=C/CCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C33H61NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-34(28-21-17-24-31(35)36,29-22-18-25-32(37)38)30-23-19-26-33(39)40/h5-6H,2-4,7-30H2,1H3,(H2-,35,36,37,38,39,40)/b6-5+
InChIKeyZXDCJTWTMYKQGJ-AATRIKPKSA-N
XLogP7.27
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.85
LogP ≤ 57.27
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)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
5-[bis(4-carboxybutyl)-[(E)-docos-4-enyl]azaniumyl]pentanoate
CID 177488974
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate?
The IUPAC name of 5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate (CID 177384295) is 5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate.
What is the SMILES notation for 5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate?
The canonical SMILES for 5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate is CCCC/C=C/CCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O.
What is the InChIKey of 5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate?
The InChIKey is ZXDCJTWTMYKQGJ-AATRIKPKSA-N. The full InChI is InChI=1S/C33H61NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-34(28-21-17-24-31(35)36,29-22-18-25-32(37)38)30-23-19-26-33(39)40/h5-6H,2-4,7-30H2,1H3,(H2-,35,36,37,38,39,40)/b6-5+.
What are the key properties of 5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate?
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate has a molecular weight of 567.85 g/mol, XLogP of 7.27, 31 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)-octadec-13-enyl]azaniumyl]pentanoate is sourced from PubChem (CID 177384295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).