C180H164N8O28S8+4 — CID 161469985
1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1,1-dioxo-2-[2-phenoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate);methane;bis(2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(3-methylbut-2-enyl)-4-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 161469985) has the molecular formula C180H164N8O28S8+4 and a molecular weight of 3143.86 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1,1-dioxo-2-[2-phenoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate);methane;bis(2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(3-methylbut-2-enyl)-4-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium.
| Compound Name | 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1,1-dioxo-2-[2-phenoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate);methane;bis(2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(3-methylbut-2-enyl)-4-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium |
|---|---|
| PubChem CID | 161469985 |
| Molecular Formula | C180H164N8O28S8+4 |
| Molecular Weight | 3143.86 g/mol |
| Exact Mass | 3140.94 |
| IUPAC Name | 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1,1-dioxo-2-[2-phenoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate);methane;bis(2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(3-methylbut-2-enyl)-4-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium |
| SMILES | C.C.C.C.CC(C)(C)C#C[n+]1ccc(-c2cc[n+](C#CC(C)(C)C)cc2)cc1.CC(C)=CC[n+]1ccc(-c2cc[n+](CC=C(C)C)cc2)cc1.COC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.COC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.O=C1C(=CC(=CC2=C([O-])c3ccccc3S2(=O)=O)Oc2ccccc2)S(=O)(=O)c2ccccc21.O=C1C(=CC(=CC2=C([O-])c3ccccc3S2(=O)=O)Oc2ccccc2)S(=O)(=O)c2ccccc21.c1ccc2c(C[n+]3ccc(-c4cc[n+](Cc5cccc6ccccc56)cc4)cc3)cccc2c1 |
| InChI | InChI=1S/C32H26N2.2C25H16O7S2.C22H26N2.C20H26N2.2C20H14O7S2.C12H14N2.4CH4/c1-3-13-31-27(7-1)9-5-11-29(31)23-33-19-15-25(16-20-33)26-17-21-34(22-18-26)24-30-12-6-10-28-8-2-4-14-32(28)30;2*26-24-18-10-4-6-12-20(18)33(28,29)22(24)14-17(32-16-8-2-1-3-9-16)15-23-25(27)19-11-5-7-13-21(19)34(23,30)31;1-21(2,3)11-17-23-13-7-19(8-14-23)20-9-15-24(16-10-20)18-12-22(4,5)6;1-17(2)5-11-21-13-7-19(8-14-21)20-9-15-22(16-10-20)12-6-18(3)4;2*1-27-12(10-17-19(21)13-6-2-4-8-15(13)28(17,23)24)11-18-20(22)14-7-3-5-9-16(14)29(18,25)26;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;;;/h1-22H,23-24H2;2*1-15,26H;7-10,13-16H,1-6H3;5-10,13-16H,11-12H2,1-4H3;2*2-11,21H,1H3;3-10H,1-2H3;4*1H4/q+2;;;2*+2;;;+2;;;;/p-4 |
| InChIKey | WCYIAXSCQMCEQF-UHFFFAOYSA-J |
| XLogP | 26.59 |
| TPSA | 501.60 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 224 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3143.86 |
| LogP ≤ 5 | 26.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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