1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate

C26H34N2O3S — CID 153327207

IUPAC1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1c[n+](C23CC4CC(CC(C4)C2)C3)ccc1N1CCCC1
InChIInChI=1S/C19H27N2.C7H8O3S/c1-2-6-20(5-1)18-3-7-21(8-4-18)19-12-15-9-16(13-19)11-17(10-15)14-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7-8,15-17H,1-2,5-6,9-14H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyUIJIRYLFJVVHNG-UHFFFAOYSA-M
MW454.64 g/mol
LogP4.40
Rot. Bonds3

About 1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate

1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate (PubChem CID 153327207) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate
PubChem CID153327207
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1c[n+](C23CC4CC(CC(C4)C2)C3)ccc1N1CCCC1
InChIInChI=1S/C19H27N2.C7H8O3S/c1-2-6-20(5-1)18-3-7-21(8-4-18)19-12-15-9-16(13-19)11-17(10-15)14-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7-8,15-17H,1-2,5-6,9-14H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyUIJIRYLFJVVHNG-UHFFFAOYSA-M
XLogP4.40
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.40
H-Bond Donors ≤ 50
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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Related Compounds

1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride
CID 153327154
1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate
CID 153327193
1-(1-adamantyl)-4-methylpyridin-1-ium bromide
CID 2777898
4-(4-methoxyphenyl)-1,1-dimethyl-1,4-diazepan-1-ium;4-methylbenzenesulfonate
CID 129241227
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide
CID 22204446
4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride
CID 71340157
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
disodium;4-methylbenzenesulfonate;chloride
CID 140666429

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate (CID 153327207) is 1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.c1c[n+](C23CC4CC(CC(C4)C2)C3)ccc1N1CCCC1.
What is the InChIKey of 1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate?
The InChIKey is UIJIRYLFJVVHNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N2.C7H8O3S/c1-2-6-20(5-1)18-3-7-21(8-4-18)19-12-15-9-16(13-19)11-17(10-15)14-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7-8,15-17H,1-2,5-6,9-14H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate?
1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate has a molecular weight of 454.64 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 153327207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).