1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene

C16H19N2S+ — CID 162296308

IUPAC1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESCC1N(c2cccc[n+]2C)C2CC1(C)c1cscc12
InChIInChI=1S/C16H19N2S/c1-11-16(2)8-14(12-9-19-10-13(12)16)18(11)15-6-4-5-7-17(15)3/h4-7,9-11,14H,8H2,1-3H3/q+1
InChIKeyJZRBVXNUJXONOF-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.18
Rot. Bonds1

About 1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene

1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene (PubChem CID 162296308) has the molecular formula C16H19N2S+ and a molecular weight of 271.41 g/mol. Its IUPAC name is 1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene.

Molecular Properties

Compound Name1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene
PubChem CID162296308
Molecular FormulaC16H19N2S+
Molecular Weight271.41 g/mol
Exact Mass271.13
IUPAC Name1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESCC1N(c2cccc[n+]2C)C2CC1(C)c1cscc12
InChIInChI=1S/C16H19N2S/c1-11-16(2)8-14(12-9-19-10-13(12)16)18(11)15-6-4-5-7-17(15)3/h4-7,9-11,14H,8H2,1-3H3/q+1
InChIKeyJZRBVXNUJXONOF-UHFFFAOYSA-N
XLogP3.18
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 137454915
7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 162296303
2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240315
11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene
CID 162296711
(2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole
CID 58240298
1-methyl-2-(2-methyl-3-phenyl-2H-imidazol-1-yl)pyridin-1-ium
CID 76712040
2-[(2R)-3-(2,6-dimethylphenyl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240330
2,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.2]octane
CID 162295477
ethane;(2S)-2-methyl-1-(1-methylpyridin-1-ium-2-yl)-2H-pyrimidine
CID 91389448
3,3-dimethyl-1-[(Z)-prop-1-enyl]-1,2-dihydroindene
CID 144661541
2,7,7-trimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-azabicyclo[2.2.1]heptane
CID 162295488
2-methyl-1-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-yl-1,3,2-diazaborolidine
CID 91049692

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The IUPAC name of 1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene (CID 162296308) is 1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene.
What is the SMILES notation for 1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The canonical SMILES for 1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene is CC1N(c2cccc[n+]2C)C2CC1(C)c1cscc12.
What is the InChIKey of 1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The InChIKey is JZRBVXNUJXONOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2S/c1-11-16(2)8-14(12-9-19-10-13(12)16)18(11)15-6-4-5-7-17(15)3/h4-7,9-11,14H,8H2,1-3H3/q+1.
What are the key properties of 1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene?
1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene has a molecular weight of 271.41 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-4-thia-8-azatricyclo[5.2.1.02,6]deca-2,5-diene is sourced from PubChem (CID 162296308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).