magnesium bis(3-hentriacontylbenzenesulfonate)

C74H134MgO6S2 — CID 101306401

IUPACmagnesium bis(3-hentriacontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Mg+2]
InChIInChI=1S/2C37H68O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-36-33-31-34-37(35-36)41(38,39)40;/h2*31,33-35H,2-30,32H2,1H3,(H,38,39,40);/q;;+2/p-2
InChIKeyPCQSWXMLWWUTAD-UHFFFAOYSA-L
MW1208.32 g/mol
LogP24.55
Rot. Bonds62

About magnesium bis(3-hentriacontylbenzenesulfonate)

magnesium bis(3-hentriacontylbenzenesulfonate) (PubChem CID 101306401) has the molecular formula C74H134MgO6S2 and a molecular weight of 1208.32 g/mol. Its IUPAC name is magnesium bis(3-hentriacontylbenzenesulfonate).

Molecular Properties

Compound Namemagnesium bis(3-hentriacontylbenzenesulfonate)
PubChem CID101306401
Molecular FormulaC74H134MgO6S2
Molecular Weight1208.32 g/mol
Exact Mass1206.95
IUPAC Namemagnesium bis(3-hentriacontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Mg+2]
InChIInChI=1S/2C37H68O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-36-33-31-34-37(35-36)41(38,39)40;/h2*31,33-35H,2-30,32H2,1H3,(H,38,39,40);/q;;+2/p-2
InChIKeyPCQSWXMLWWUTAD-UHFFFAOYSA-L
XLogP24.55
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds62
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.32
LogP ≤ 524.55
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'}

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Related Compounds

sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
potassium 3-hexadecylbenzenesulfonate
CID 23666632
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614
sodium 3,5-dihexylbenzenesulfonate
CID 20871089
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
potassium 7-tetradecylnaphthalene-2-sulfonate
CID 101317266

Frequently Asked Questions

What is the IUPAC name of magnesium bis(3-hentriacontylbenzenesulfonate)?
The IUPAC name of magnesium bis(3-hentriacontylbenzenesulfonate) (CID 101306401) is magnesium bis(3-hentriacontylbenzenesulfonate).
What is the SMILES notation for magnesium bis(3-hentriacontylbenzenesulfonate)?
The canonical SMILES for magnesium bis(3-hentriacontylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Mg+2].
What is the InChIKey of magnesium bis(3-hentriacontylbenzenesulfonate)?
The InChIKey is PCQSWXMLWWUTAD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C37H68O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-36-33-31-34-37(35-36)41(38,39)40;/h2*31,33-35H,2-30,32H2,1H3,(H,38,39,40);/q;;+2/p-2.
What are the key properties of magnesium bis(3-hentriacontylbenzenesulfonate)?
magnesium bis(3-hentriacontylbenzenesulfonate) has a molecular weight of 1208.32 g/mol, XLogP of 24.55, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(3-hentriacontylbenzenesulfonate) is sourced from PubChem (CID 101306401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).