bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium

C28H34N2O6S2+2 — CID 126959045

IUPACbis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1cccc[n+]1CC[n+]1ccccc1C
InChIInChI=1S/C14H18N2.2C7H8O3S/c1-13-7-3-5-9-15(13)11-12-16-10-6-4-8-14(16)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,11-12H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;
InChIKeyYYHUVVJZSNMDRA-UHFFFAOYSA-N
MW558.72 g/mol
LogP4.06
Rot. Bonds5

About bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium

bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium (PubChem CID 126959045) has the molecular formula C28H34N2O6S2+2 and a molecular weight of 558.72 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
PubChem CID126959045
Molecular FormulaC28H34N2O6S2+2
Molecular Weight558.72 g/mol
Exact Mass558.18
IUPAC Namebis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1cccc[n+]1CC[n+]1ccccc1C
InChIInChI=1S/C14H18N2.2C7H8O3S/c1-13-7-3-5-9-15(13)11-12-16-10-6-4-8-14(16)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,11-12H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;
InChIKeyYYHUVVJZSNMDRA-UHFFFAOYSA-N
XLogP4.06
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Launch Full Analysis

Related Compounds

bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 45048102
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CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
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CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
azulene;4-methylbenzenesulfonic acid
CID 172756596

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium?
The IUPAC name of bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium (CID 126959045) is bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium.
What is the SMILES notation for bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium?
The canonical SMILES for bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1cccc[n+]1CC[n+]1ccccc1C.
What is the InChIKey of bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium?
The InChIKey is YYHUVVJZSNMDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.2C7H8O3S/c1-13-7-3-5-9-15(13)11-12-16-10-6-4-8-14(16)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,11-12H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+2;;.
What are the key properties of bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium?
bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium has a molecular weight of 558.72 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium is sourced from PubChem (CID 126959045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).