Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
C87H102F3N15O12S7+4 — CID 157215791
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAChydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCOC.COc1c(C)c[n+]2c(c1C)CSn1c-2nc2ccccc21.COc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3CSO)[nH]c2c1.COc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3CSSC)[nH]c2c1.COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.CS.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.[H+]
InChIInChI=1S/C18H22N3O2S2.2C17H19N3O3S.C16H14F3N3O2S.C16H16N3OS.C2H6O.CH4S/c1-11-9-21(16(10-25-24-5)12(2)17(11)23-4)18-19-14-7-6-13(22-3)8-15(14)20-18;1-10-8-20(15(9-24-21)11(2)16(10)23-4)17-18-13-6-5-12(22-3)7-14(13)19-17;1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;1-10-8-18-14(11(2)15(10)20-3)9-21-19-13-7-5-4-6-12(13)17-16(18)19;1-3-2;1-2/h6-9H,10H2,1-5H3,(H,19,20);5-8H,9H2,1-4H3,(H-,18,19,21);5-8H,9H2,1-4H3,(H,19,20);2-7H,8-9H2,1H3,(H,21,22);4-8H,9H2,1-3H3;1-2H3;2H,1H3/q+1;;;;+1;;/p+2
InChIKeyCMLIRWAOZIZZPM-UHFFFAOYSA-P
MW1831.33 g/mol
LogP17.45
Rot. Bonds22
About Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 157215791) has the molecular formula C87H102F3N15O12S7+4 and a molecular weight of 1831.33 g/mol. Its IUPAC name is hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.
Molecular Properties
| Compound Name | Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole |
|---|---|
| PubChem CID | 157215791 |
| Molecular Formula | C87H102F3N15O12S7+4 |
| Molecular Weight | 1831.33 g/mol |
| Exact Mass | 1829.58 |
| IUPAC Name | hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole |
| SMILES | COC.COc1c(C)c[n+]2c(c1C)CSn1c-2nc2ccccc21.COc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3CSO)[nH]c2c1.COc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3CSSC)[nH]c2c1.COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.CS.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.[H+] |
| InChI | InChI=1S/C18H22N3O2S2.2C17H19N3O3S.C16H14F3N3O2S.C16H16N3OS.C2H6O.CH4S/c1-11-9-21(16(10-25-24-5)12(2)17(11)23-4)18-19-14-7-6-13(22-3)8-15(14)20-18;1-10-8-20(15(9-24-21)11(2)16(10)23-4)17-18-13-6-5-12(22-3)7-14(13)19-17;1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;1-10-8-18-14(11(2)15(10)20-3)9-21-19-13-7-5-4-6-12(13)17-16(18)19;1-3-2;1-2/h6-9H,10H2,1-5H3,(H,19,20);5-8H,9H2,1-4H3,(H-,18,19,21);5-8H,9H2,1-4H3,(H,19,20);2-7H,8-9H2,1H3,(H,21,22);4-8H,9H2,1-3H3;1-2H3;2H,1H3/q+1;;;;+1;;/p+2 |
| InChIKey | CMLIRWAOZIZZPM-UHFFFAOYSA-P |
| XLogP | 17.45 |
| TPSA | 307.40 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 124 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1831.33 |
| LogP ≤ 5 | 17.45 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 157215791) is hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is COC.COc1c(C)c[n+]2c(c1C)CSn1c-2nc2ccccc21.COc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3CSO)[nH]c2c1.COc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3CSSC)[nH]c2c1.COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.CS.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.[H+].
What is the InChIKey of Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is CMLIRWAOZIZZPM-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H22N3O2S2.2C17H19N3O3S.C16H14F3N3O2S.C16H16N3OS.C2H6O.CH4S/c1-11-9-21(16(10-25-24-5)12(2)17(11)23-4)18-19-14-7-6-13(22-3)8-15(14)20-18;1-10-8-20(15(9-24-21)11(2)16(10)23-4)17-18-13-6-5-12(22-3)7-14(13)19-17;1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;1-10-8-18-14(11(2)15(10)20-3)9-21-19-13-7-5-4-6-12(13)17-16(18)19;1-3-2;1-2/h6-9H,10H2,1-5H3,(H,19,20);5-8H,9H2,1-4H3,(H-,18,19,21);5-8H,9H2,1-4H3,(H,19,20);2-7H,8-9H2,1H3,(H,21,22);4-8H,9H2,1-3H3;1-2H3;2H,1H3/q+1;;;;+1;;/p+2.
What are the key properties of Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 1831.33 g/mol, XLogP of 17.45, 22 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for Hydron;2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole;methanethiol;5-methoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene;methoxymethane;6-methoxy-2-[4-methoxy-3,5-dimethyl-2-[(methyldisulfanyl)methyl]pyridin-1-ium-1-yl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 157215791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157215791 — identifiers, structure, computed properties (public domain)
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