amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride

C64H77ClIN17O16S5 — CID 162113333

About amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride

amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride (PubChem CID 162113333) has the molecular formula C64H77ClIN17O16S5 and a molecular weight of 1663.11 g/mol. Its IUPAC name is amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride.

Molecular Properties

• Compound Name: amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride
• PubChem CID: 162113333
• Molecular Formula: C64H77ClIN17O16S5
• Molecular Weight: 1663.11 g/mol
• Exact Mass: 1661.31
• IUPAC Name: amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride
• SMILES: COc1nn2c3c(ccc2c1N)CCC3.COc1nn2c3c(ccc2c1[N+](=O)[O-])CCC3.CS(=O)(=O)c1nn2c3c(ccc2c1[N+](=O)[O-])CCC3.CSC(=C[N+](=O)[O-])SC.CSc1nn2c3c(ccc2c1[N+](=O)[O-])CCC3.Cl.NOS(=O)(=O)O.N[n+]1cccc2c1CCC2.[I-].c1cnc2c(c1)CCC2
• InChI: InChI=1S/C11H11N3O4S.C11H11N3O3.C11H11N3O2S.C11H13N3O.C8H11N2.C8H9N.C4H7NO2S2.ClH.HI.H3NO4S/c1-19(17,18)11-10(14(15)16)9-6-5-7-3-2-4-8(7)13(9)12-11;2*1-17-11-10(14(15)16)9-6-5-7-3-2-4-8(7)13(9)12-11;1-15-11-10(12)9-6-5-7-3-2-4-8(7)14(9)13-11;9-10-6-2-4-7-3-1-5-8(7)10;1-3-7-4-2-6-9-8(7)5-1;1-8-4(9-2)3-5(6)7;;;1-5-6(2,3)4/h5-6H,2-4H2,1H3;2*5-6H,2-4H2,1H3;5-6H,2-4,12H2,1H3;2,4,6H,1,3,5,9H2;2,4,6H,1,3,5H2;3H,1-2H3;2*1H;1H2,(H,2,3,4)/q;;;;+1;;;;;/p-1
• InChIKey: HYHVMWLIGFMTEI-UHFFFAOYSA-M
• XLogP: 6.38
• TPSA: 452.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.11
LogP ≤ 5	6.38
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-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride?

The IUPAC name of amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride (CID 162113333) is amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride.

What is the SMILES notation for amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride?

The canonical SMILES for amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride is COc1nn2c3c(ccc2c1N)CCC3.COc1nn2c3c(ccc2c1[N+](=O)[O-])CCC3.CS(=O)(=O)c1nn2c3c(ccc2c1[N+](=O)[O-])CCC3.CSC(=C[N+](=O)[O-])SC.CSc1nn2c3c(ccc2c1[N+](=O)[O-])CCC3.Cl.NOS(=O)(=O)O.N[n+]1cccc2c1CCC2.[I-].c1cnc2c(c1)CCC2.

What is the InChIKey of amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride?

The InChIKey is HYHVMWLIGFMTEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N3O4S.C11H11N3O3.C11H11N3O2S.C11H13N3O.C8H11N2.C8H9N.C4H7NO2S2.ClH.HI.H3NO4S/c1-19(17,18)11-10(14(15)16)9-6-5-7-3-2-4-8(7)13(9)12-11;2*1-17-11-10(14(15)16)9-6-5-7-3-2-4-8(7)13(9)12-11;1-15-11-10(12)9-6-5-7-3-2-4-8(7)14(9)13-11;9-10-6-2-4-7-3-1-5-8(7)10;1-3-7-4-2-6-9-8(7)5-1;1-8-4(9-2)3-5(6)7;;;1-5-6(2,3)4/h5-6H,2-4H2,1H3;2*5-6H,2-4H2,1H3;5-6H,2-4,12H2,1H3;2,4,6H,1,3,5,9H2;2,4,6H,1,3,5H2;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-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride?

amino hydrogen sulfate;1,1-bis(methylsulfanyl)-2-nitroethene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride has a molecular weight of 1663.11 g/mol, XLogP of 6.38, 11 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-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-amine;11-methoxy-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-10-amine;11-methoxy-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfanyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;11-methylsulfonyl-10-nitro-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;iodide;hydrochloride is sourced from PubChem (CID 162113333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).