magnesium bis(2-icosylbenzenesulfonate)

C52H90MgO6S2 — CID 101306218

IUPACmagnesium bis(2-icosylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C26H46O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)30(27,28)29;/h2*20-21,23-24H,2-19,22H2,1H3,(H,27,28,29);/q;;+2/p-2
InChIKeyDQFRNFXLPSGXTC-UHFFFAOYSA-L
MW899.72 g/mol
LogP15.97
Rot. Bonds40

About magnesium bis(2-icosylbenzenesulfonate)

magnesium bis(2-icosylbenzenesulfonate) (PubChem CID 101306218) has the molecular formula C52H90MgO6S2 and a molecular weight of 899.72 g/mol. Its IUPAC name is magnesium bis(2-icosylbenzenesulfonate).

Molecular Properties

Compound Namemagnesium bis(2-icosylbenzenesulfonate)
PubChem CID101306218
Molecular FormulaC52H90MgO6S2
Molecular Weight899.72 g/mol
Exact Mass898.60
IUPAC Namemagnesium bis(2-icosylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C26H46O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)30(27,28)29;/h2*20-21,23-24H,2-19,22H2,1H3,(H,27,28,29);/q;;+2/p-2
InChIKeyDQFRNFXLPSGXTC-UHFFFAOYSA-L
XLogP15.97
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.72
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze magnesium bis(2-icosylbenzenesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
magnesium bis(2-tetracontylbenzenesulfonate)
CID 101306554
magnesium bis(2-tritriacontylbenzenesulfonate)
CID 101306431
magnesium bis(2-triacontylbenzenesulfonate)
CID 101306377
potassium 2-heptatriacontylbenzenesulfonate
CID 101306496
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450

Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-icosylbenzenesulfonate)?
The IUPAC name of magnesium bis(2-icosylbenzenesulfonate) (CID 101306218) is magnesium bis(2-icosylbenzenesulfonate).
What is the SMILES notation for magnesium bis(2-icosylbenzenesulfonate)?
The canonical SMILES for magnesium bis(2-icosylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(2-icosylbenzenesulfonate)?
The InChIKey is DQFRNFXLPSGXTC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H46O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)30(27,28)29;/h2*20-21,23-24H,2-19,22H2,1H3,(H,27,28,29);/q;;+2/p-2.
What are the key properties of magnesium bis(2-icosylbenzenesulfonate)?
magnesium bis(2-icosylbenzenesulfonate) has a molecular weight of 899.72 g/mol, XLogP of 15.97, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-icosylbenzenesulfonate) is sourced from PubChem (CID 101306218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).