tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

C39H41N3O9S3 — CID 153440344

IUPACtris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2ccc(-c3cccc[n+]3C)c[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H20N3.3C7H8O3S/c1-19-12-9-15(10-13-19)18-8-7-16(14-21(18)3)17-6-4-5-11-20(17)2;3*1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,1-3H3;3*2-5H,1H3,(H,8,9,10)/q+3;;;/p-3
InChIKeyHCVMTXDFSXPYJR-UHFFFAOYSA-K
MW791.97 g/mol
LogP4.19
Rot. Bonds5

About tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 153440344) has the molecular formula C39H41N3O9S3 and a molecular weight of 791.97 g/mol. Its IUPAC name is tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Nametris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID153440344
Molecular FormulaC39H41N3O9S3
Molecular Weight791.97 g/mol
Exact Mass791.20
IUPAC Nametris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2ccc(-c3cccc[n+]3C)c[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H20N3.3C7H8O3S/c1-19-12-9-15(10-13-19)18-8-7-16(14-21(18)3)17-6-4-5-11-20(17)2;3*1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,1-3H3;3*2-5H,1H3,(H,8,9,10)/q+3;;;/p-3
InChIKeyHCVMTXDFSXPYJR-UHFFFAOYSA-K
XLogP4.19
TPSA183.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500791.97
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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CID 9967049
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CID 44326499
2-Phenyl-6-(4-pyridin-4-ylpiperidin-1-yl)sulfonylpyridine
CID 58211074
1-Dodecylquinolin-1-ium 4-methylbenzene-1-sulfonate
CID 114009
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CID 73348796
4-(3-benzyl-2-pyridinyl)-N-phenylbenzenesulfonamide
CID 118720913
6-Methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
CID 162649585
SN 18071
CID 125712
5-(4-methylphenyl)sulfonyl-7-phenyl-6H-quinolino[4,3-b][1,5]naphthyridine
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Pyridinium, 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methyl-, 4-methylbenzenesulfonate (1:1)
CID 6438078
3-Methylene-1,5-bis(p-tolylsulfonyl)-9-(2-pyridylmethyl)-1,5,9-triazacyclododecane
CID 396243

Frequently Asked Questions

What is the IUPAC name of tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (CID 153440344) is tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is C[n+]1ccc(-c2ccc(-c3cccc[n+]3C)c[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is HCVMTXDFSXPYJR-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H20N3.3C7H8O3S/c1-19-12-9-15(10-13-19)18-8-7-16(14-21(18)3)17-6-4-5-11-20(17)2;3*1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,1-3H3;3*2-5H,1H3,(H,8,9,10)/q+3;;;/p-3.
What are the key properties of tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 791.97 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylbenzenesulfonate);1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 153440344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).