bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium)

C26H30N2O6S2 — CID 134692330

IUPACbis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium)
SMILESC[n+]1ccccc1.C[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/2C7H8O3S.2C6H8N/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-7-5-3-2-4-6-7/h2*2-5H,1H3,(H,8,9,10);2*2-6H,1H3/q;;2*+1/p-2
InChIKeyZWOAOBUDGZNFEZ-UHFFFAOYSA-L
MW530.67 g/mol
LogP2.82
Rot. Bonds2

About bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium)

bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium) (PubChem CID 134692330) has the molecular formula C26H30N2O6S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium).

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium)
PubChem CID134692330
Molecular FormulaC26H30N2O6S2
Molecular Weight530.67 g/mol
Exact Mass530.15
IUPAC Namebis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium)
SMILESC[n+]1ccccc1.C[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/2C7H8O3S.2C6H8N/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-7-5-3-2-4-6-7/h2*2-5H,1H3,(H,8,9,10);2*2-6H,1H3/q;;2*+1/p-2
InChIKeyZWOAOBUDGZNFEZ-UHFFFAOYSA-L
XLogP2.82
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Benzylviologen
CID 14196
2-Fluoro-1-methylpyridinium p-toluenesulfonate
CID 171631
4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 795996
3-(1-Tosylpyrrolidin-2-yl)pyridine
CID 2738278
4-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 651192
Isoquinolinium, 2-dodecyl-, p-toluenesulfonate
CID 21517
Pyridinium, 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-, 4-methylbenzenesulfonate (1:1)
CID 112728
(R)-1-(4-tert-butylphenylsulfonyl)-2-methyl-4-(3-(pyridin-4-yl)propyl)piperazine
CID 44564924
1-[(4-Methylphenyl)sulfonyl]-4-(pyridin-3-ylmethyl)piperazine
CID 873509
4-propyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 714397
4-butyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 2059949
4-pentyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 3598383

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium)?
The IUPAC name of bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium) (CID 134692330) is bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium).
What is the SMILES notation for bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium)?
The canonical SMILES for bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium) is C[n+]1ccccc1.C[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium)?
The InChIKey is ZWOAOBUDGZNFEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8O3S.2C6H8N/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-7-5-3-2-4-6-7/h2*2-5H,1H3,(H,8,9,10);2*2-6H,1H3/q;;2*+1/p-2.
What are the key properties of bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium)?
bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium) has a molecular weight of 530.67 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);bis(1-methylpyridin-1-ium) is sourced from PubChem (CID 134692330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).