1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate

C29H34N2O3S — CID 153327193

IUPAC1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate
SMILESCc1ccc(N(C)c2cc[n+](C34CC5CC(CC(C5)C3)C4)cc2)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C23H29N2.C6H6O3S/c1-17-3-5-21(6-4-17)24(2)22-7-9-25(10-8-22)23-14-18-11-19(15-23)13-20(12-18)16-23;7-10(8,9)6-4-2-1-3-5-6/h3-10,18-20H,11-16H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyHTTWMROOLQWSSS-UHFFFAOYSA-M
MW490.67 g/mol
LogP5.57
Rot. Bonds4

About 1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate

1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate (PubChem CID 153327193) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate.

Molecular Properties

Compound Name1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate
PubChem CID153327193
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate
SMILESCc1ccc(N(C)c2cc[n+](C34CC5CC(CC(C5)C3)C4)cc2)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C23H29N2.C6H6O3S/c1-17-3-5-21(6-4-17)24(2)22-7-9-25(10-8-22)23-14-18-11-19(15-23)13-20(12-18)16-23;7-10(8,9)6-4-2-1-3-5-6/h3-10,18-20H,11-16H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyHTTWMROOLQWSSS-UHFFFAOYSA-M
XLogP5.57
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.57
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-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide
CID 153327144
1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate
CID 153327207
1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate
CID 153327151
1-(1-adamantyl)-4-methylpyridin-1-ium bromide
CID 2777898
1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride
CID 153327233
N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide
CID 22204446
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine
CID 153327133
bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 45048102
benzene;N,4-dimethyl-N-phenylaniline
CID 71196716
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate?
The IUPAC name of 1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate (CID 153327193) is 1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate.
What is the SMILES notation for 1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate?
The canonical SMILES for 1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate is Cc1ccc(N(C)c2cc[n+](C34CC5CC(CC(C5)C3)C4)cc2)cc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of 1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate?
The InChIKey is HTTWMROOLQWSSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29N2.C6H6O3S/c1-17-3-5-21(6-4-17)24(2)22-7-9-25(10-8-22)23-14-18-11-19(15-23)13-20(12-18)16-23;7-10(8,9)6-4-2-1-3-5-6/h3-10,18-20H,11-16H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of 1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate?
1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate has a molecular weight of 490.67 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate is sourced from PubChem (CID 153327193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).