amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride

C62H85ClIN17O16S5 — CID 158745723

About amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride

amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride (PubChem CID 158745723) has the molecular formula C62H85ClIN17O16S5 and a molecular weight of 1647.16 g/mol. Its IUPAC name is amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride.

Molecular Properties

• Compound Name: amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride
• PubChem CID: 158745723
• Molecular Formula: C62H85ClIN17O16S5
• Molecular Weight: 1647.16 g/mol
• Exact Mass: 1645.37
• IUPAC Name: amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride
• SMILES: CSC(=C[N+](=O)[O-])SC.CSc1nn2c(C)c(C)ccc2c1[N+](=O)[O-].Cc1ccc2c(N)c(OC(C)C)nn2c1C.Cc1ccc2c([N+](=O)[O-])c(OC(C)C)nn2c1C.Cc1ccc2c([N+](=O)[O-])c(S(C)(=O)=O)nn2c1C.Cc1ccc[n+](N)c1C.Cc1cccnc1C.Cl.NOS(=O)(=O)O.[I-]
• InChI: InChI=1S/C12H15N3O3.C12H17N3O.C10H11N3O4S.C10H11N3O2S.C7H11N2.C7H9N.C4H7NO2S2.ClH.HI.H3NO4S/c1-7(2)18-12-11(15(16)17)10-6-5-8(3)9(4)14(10)13-12;1-7(2)16-12-11(13)10-6-5-8(3)9(4)15(10)14-12;1-6-4-5-8-9(13(14)15)10(18(3,16)17)11-12(8)7(6)2;1-6-4-5-8-9(13(14)15)10(16-3)11-12(8)7(6)2;1-6-4-3-5-9(8)7(6)2;1-6-4-3-5-8-7(6)2;1-8-4(9-2)3-5(6)7;;;1-5-6(2,3)4/h5-7H,1-4H3;5-7H,13H2,1-4H3;4-5H,1-3H3;4-5H,1-3H3;3-5H,8H2,1-2H3;3-5H,1-2H3;3H,1-2H3;2*1H;1H2,(H,2,3,4)/q;;;;+1;;;;;/p-1
• InChIKey: XDPKKGWIBSJAME-UHFFFAOYSA-M
• XLogP: 8.71
• TPSA: 452.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.16
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride?

The IUPAC name of amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride (CID 158745723) is amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride.

What is the SMILES notation for amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride?

The canonical SMILES for amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride is CSC(=C[N+](=O)[O-])SC.CSc1nn2c(C)c(C)ccc2c1[N+](=O)[O-].Cc1ccc2c(N)c(OC(C)C)nn2c1C.Cc1ccc2c([N+](=O)[O-])c(OC(C)C)nn2c1C.Cc1ccc2c([N+](=O)[O-])c(S(C)(=O)=O)nn2c1C.Cc1ccc[n+](N)c1C.Cc1cccnc1C.Cl.NOS(=O)(=O)O.[I-].

What is the InChIKey of amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride?

The InChIKey is XDPKKGWIBSJAME-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N3O3.C12H17N3O.C10H11N3O4S.C10H11N3O2S.C7H11N2.C7H9N.C4H7NO2S2.ClH.HI.H3NO4S/c1-7(2)18-12-11(15(16)17)10-6-5-8(3)9(4)14(10)13-12;1-7(2)16-12-11(13)10-6-5-8(3)9(4)15(10)14-12;1-6-4-5-8-9(13(14)15)10(18(3,16)17)11-12(8)7(6)2;1-6-4-5-8-9(13(14)15)10(16-3)11-12(8)7(6)2;1-6-4-3-5-9(8)7(6)2;1-6-4-3-5-8-7(6)2;1-8-4(9-2)3-5(6)7;;;1-5-6(2,3)4/h5-7H,1-4H3;5-7H,13H2,1-4H3;4-5H,1-3H3;4-5H,1-3H3;3-5H,8H2,1-2H3;3-5H,1-2H3;3H,1-2H3;2*1H;1H2,(H,2,3,4)/q;;;;+1;;;;;/p-1.

What are the key properties of amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride?

amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride has a molecular weight of 1647.16 g/mol, XLogP of 8.71, 13 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dimethyl-2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;6,7-dimethyl-3-nitro-2-propan-2-yloxypyrazolo[1,5-a]pyridine;6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-amine;2,3-dimethylpyridine;2,3-dimethylpyridin-1-ium-1-amine;iodide;hydrochloride is sourced from PubChem (CID 158745723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).