2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid

C26H48N2O5S — CID 57135892

IUPAC2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(CCN1CCCC1=O)CCS(=O)(=O)O
InChIInChI=1S/C26H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(29)28(23-24-34(31,32)33)22-21-27-20-17-19-26(27)30/h9-10H,2-8,11-24H2,1H3,(H,31,32,33)
InChIKeyBGCCRSLJXIJAPW-UHFFFAOYSA-N
MW500.75 g/mol
LogP5.36
Rot. Bonds21

About 2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid

2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid (PubChem CID 57135892) has the molecular formula C26H48N2O5S and a molecular weight of 500.75 g/mol. Its IUPAC name is 2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid
PubChem CID57135892
Molecular FormulaC26H48N2O5S
Molecular Weight500.75 g/mol
Exact Mass500.33
IUPAC Name2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(CCN1CCCC1=O)CCS(=O)(=O)O
InChIInChI=1S/C26H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(29)28(23-24-34(31,32)33)22-21-27-20-17-19-26(27)30/h9-10H,2-8,11-24H2,1H3,(H,31,32,33)
InChIKeyBGCCRSLJXIJAPW-UHFFFAOYSA-N
XLogP5.36
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 55.36
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;2-[dodecanoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid;hydride
CID 173388135
butane-1-sulfonic acid;1-octylpyrrolidin-2-one
CID 174526304
1-[(E)-octadec-9-enyl]azepan-2-one
CID 22476676
2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid
CID 102003853
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one
CID 155338355
4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284668
(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772
N'-[(2-oxopyrrolidin-1-yl)methyl]-N'-propyloctadecanehydrazide
CID 56982229
tetradec-3-ene-1-sulfonic acid
CID 54404053

Frequently Asked Questions

What is the IUPAC name of 2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid (CID 57135892) is 2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid is CCCCCCCCC=CCCCCCCCC(=O)N(CCN1CCCC1=O)CCS(=O)(=O)O.
What is the InChIKey of 2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid?
The InChIKey is BGCCRSLJXIJAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(29)28(23-24-34(31,32)33)22-21-27-20-17-19-26(27)30/h9-10H,2-8,11-24H2,1H3,(H,31,32,33).
What are the key properties of 2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid?
2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid has a molecular weight of 500.75 g/mol, XLogP of 5.36, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid is sourced from PubChem (CID 57135892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).