benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)

C20H36N2O6S2 — CID 140766318

IUPACbenzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)
SMILESCC[N+]1(C)CCCC1.CC[N+]1(C)CCCC1.O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/2C7H16N.C6H6O6S2/c2*1-3-8(2)6-4-5-7-8;7-13(8,9)5-1-2-6(4-3-5)14(10,11)12/h2*3-7H2,1-2H3;1-4H,(H,7,8,9)(H,10,11,12)/q2*+1;/p-2
InChIKeyVYMUVBLKMJZLIG-UHFFFAOYSA-L
MW464.65 g/mol
LogP1.99
Rot. Bonds4

About benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)

benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium) (PubChem CID 140766318) has the molecular formula C20H36N2O6S2 and a molecular weight of 464.65 g/mol. Its IUPAC name is benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium).

Molecular Properties

Compound Namebenzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)
PubChem CID140766318
Molecular FormulaC20H36N2O6S2
Molecular Weight464.65 g/mol
Exact Mass464.20
IUPAC Namebenzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)
SMILESCC[N+]1(C)CCCC1.CC[N+]1(C)CCCC1.O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/2C7H16N.C6H6O6S2/c2*1-3-8(2)6-4-5-7-8;7-13(8,9)5-1-2-6(4-3-5)14(10,11)12/h2*3-7H2,1-2H3;1-4H,(H,7,8,9)(H,10,11,12)/q2*+1;/p-2
InChIKeyVYMUVBLKMJZLIG-UHFFFAOYSA-L
XLogP1.99
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium) 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

1-ethyl-1-methylpyrrolidin-1-ium fluoride
CID 67241835
1-ethyl-1-methylazepan-1-ium iodide
CID 134896508
1-ethyl-1-methylpyrrolidin-1-ium cyanide
CID 87321846
benzenesulfonate;ethyl(trimethyl)azanium
CID 21449652
1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane
CID 54262537
benzene;benzenesulfonate;ethane
CID 157453988
benzenesulfonate;ethane
CID 91434520
1-butyl-3-methylimidazol-3-ium;tetrakis(1-ethyl-3-methylimidazol-3-ium);1-ethyl-1-methylpyrrolidin-1-ium;1-hexyl-3-methylimidazol-3-ium;methanesulfonate;4-methylbenzenesulfonate;trihexafluorophosphate;tetrafluoroborate
CID 158046852
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
benzenesulfonate;triethyl(methyl)azanium
CID 139909989
sodium;benzenesulfonate;dodecane
CID 23720024
benzenesulfonate;thorium(4+)
CID 158251260

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)?
The IUPAC name of benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium) (CID 140766318) is benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium).
What is the SMILES notation for benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)?
The canonical SMILES for benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium) is CC[N+]1(C)CCCC1.CC[N+]1(C)CCCC1.O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)?
The InChIKey is VYMUVBLKMJZLIG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H16N.C6H6O6S2/c2*1-3-8(2)6-4-5-7-8;7-13(8,9)5-1-2-6(4-3-5)14(10,11)12/h2*3-7H2,1-2H3;1-4H,(H,7,8,9)(H,10,11,12)/q2*+1;/p-2.
What are the key properties of benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)?
benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium) has a molecular weight of 464.65 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium) is sourced from PubChem (CID 140766318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).