C111H108N18O20P2S5 — CID 157166396
methanesulfonate;N-methyl-2-[[3-[(E)-2-[1-(3-methylbutanoyl)pyridin-1-ium-2-yl]ethenyl]-1H-indazol-6-yl]sulfanyl]benzamide;N-methyl-2-[1-(pyrazine-2-carbonyl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzamide;[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[methyl-[1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenyl]amino]phosphonic acid (PubChem CID 157166396) has the molecular formula C111H108N18O20P2S5 and a molecular weight of 2236.47 g/mol. Its IUPAC name is methanesulfonate;N-methyl-2-[[3-[(E)-2-[1-(3-methylbutanoyl)pyridin-1-ium-2-yl]ethenyl]-1H-indazol-6-yl]sulfanyl]benzamide;N-methyl-2-[1-(pyrazine-2-carbonyl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzamide;[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[methyl-[1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenyl]amino]phosphonic acid.
| Compound Name | methanesulfonate;N-methyl-2-[[3-[(E)-2-[1-(3-methylbutanoyl)pyridin-1-ium-2-yl]ethenyl]-1H-indazol-6-yl]sulfanyl]benzamide;N-methyl-2-[1-(pyrazine-2-carbonyl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzamide;[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[methyl-[1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenyl]amino]phosphonic acid |
|---|---|
| PubChem CID | 157166396 |
| Molecular Formula | C111H108N18O20P2S5 |
| Molecular Weight | 2236.47 g/mol |
| Exact Mass | 2234.61 |
| IUPAC Name | methanesulfonate;N-methyl-2-[[3-[(E)-2-[1-(3-methylbutanoyl)pyridin-1-ium-2-yl]ethenyl]-1H-indazol-6-yl]sulfanyl]benzamide;N-methyl-2-[1-(pyrazine-2-carbonyl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzamide;[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[methyl-[1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenyl]amino]phosphonic acid |
| SMILES | C=C(c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)N(C)P(=O)(O)O.CC(C)OC(=O)OCOP(=O)(CN(C)C(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)OCOC(=O)OC(C)C.CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3cccc[n+]3C(=O)CC(C)C)n[nH]c2c1.CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)c3cnccn3)c2c1.CS(=O)(=O)[O-] |
| InChI | InChI=1S/C33H37N4O10PS.C27H20N6O2S.C27H26N4O2S.C23H21N4O3PS.CH4O3S/c1-22(2)46-32(39)42-20-44-48(41,45-21-43-33(40)47-23(3)4)19-37(5)31(38)27-11-6-7-12-30(27)49-25-14-15-26-28(35-36-29(26)18-25)16-13-24-10-8-9-17-34-24;1-28-26(34)21-7-2-3-8-25(21)36-19-10-11-20-22(12-9-18-6-4-5-13-30-18)32-33(24(20)16-19)27(35)23-17-29-14-15-31-23;1-18(2)16-26(32)31-15-7-6-8-19(31)11-14-23-21-13-12-20(17-24(21)30-29-23)34-25-10-5-4-9-22(25)27(33)28-3;1-16(27(2)31(28,29)30)19-8-3-4-9-23(19)32-18-11-12-20-21(25-26-22(20)15-18)13-10-17-7-5-6-14-24-17;1-5(2,3)4/h6-18,22-23H,19-21H2,1-5H3,(H,35,36);2-17H,1H3,(H,28,34);4-15,17-18H,16H2,1-3H3,(H,28,33);3-15H,1H2,2H3,(H,25,26)(H2,28,29,30);1H3,(H,2,3,4)/b16-13+;12-9+;;13-10+; |
| InChIKey | GKBWHIOSHOBYTG-PKENDIDKSA-N |
| XLogP | 21.82 |
| TPSA | 509.40 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 156 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2236.47 |
| LogP ≤ 5 | 21.82 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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