2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid

C26H50N2O5S — CID 12051648

IUPAC2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCN1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C26H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)33-24-22-27-18-20-28(21-19-27)23-25-34(30,31)32/h9-10H,2-8,11-25H2,1H3,(H,30,31,32)/b10-9+
InChIKeyDURKKQBYWSQJBF-MDZDMXLPSA-N
MW502.76 g/mol
LogP5.07
Rot. Bonds21

About 2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid

2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid (PubChem CID 12051648) has the molecular formula C26H50N2O5S and a molecular weight of 502.76 g/mol. Its IUPAC name is 2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid
PubChem CID12051648
Molecular FormulaC26H50N2O5S
Molecular Weight502.76 g/mol
Exact Mass502.34
IUPAC Name2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCN1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C26H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)33-24-22-27-18-20-28(21-19-27)23-25-34(30,31)32/h9-10H,2-8,11-25H2,1H3,(H,30,31,32)/b10-9+
InChIKeyDURKKQBYWSQJBF-MDZDMXLPSA-N
XLogP5.07
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.76
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid
CID 11786090
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
CID 76740441
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
butyl tetradec-6-enoate
CID 123290881
dodecyl (Z)-triacont-12-enoate
CID 170849367
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid (CID 12051648) is 2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid is CCCCCCCC/C=C/CCCCCCCC(=O)OCCN1CCN(CCS(=O)(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid?
The InChIKey is DURKKQBYWSQJBF-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)33-24-22-27-18-20-28(21-19-27)23-25-34(30,31)32/h9-10H,2-8,11-25H2,1H3,(H,30,31,32)/b10-9+.
What are the key properties of 2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid?
2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid has a molecular weight of 502.76 g/mol, XLogP of 5.07, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 12051648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).