C98H169N69O3 — CID 159716128
1-[amino-[(5-methyl-1H-pyrrol-2-yl)amino]methylidene]-2-methylguanidine;1-carbamimidoyl-1,3-dimethyl-3-(5-methyl-1H-pyrrol-2-yl)guanidine;1-carbamimidoyl-1-methyl-2-(5-methyl-1H-pyrrol-2-yl)guanidine;3-(diaminomethylidene)-1,2-dimethyl-1-(5-methyl-1H-pyrrol-2-yl)guanidine;1-(diaminomethylidene)-2-(5-methylfuran-2-yl)guanidine;1-(diaminomethylidene)-2-methyl-3-(5-methylfuran-2-yl)guanidine;3-(diaminomethylidene)-1-methyl-1-(5-methylfuran-2-yl)guanidine;1-(diaminomethylidene)-2-methyl-3-(5-methyl-1H-pyrrol-2-yl)guanidine;3-(diaminomethylidene)-1-methyl-1-(5-methyl-1H-pyrrol-2-yl)guanidine;1-(diaminomethylidene)-2-(5-methyl-1H-pyrrol-2-yl)guanidine;1,1-dimethyl-2-[N'-(5-methyl-1H-pyrrol-2-yl)carbamimidoyl]guanidine;1-methyl-2-(N'-methylcarbamimidoyl)-1-(5-methyl-1H-pyrrol-2-yl)guanidine (PubChem CID 159716128) has the molecular formula C98H169N69O3 and a molecular weight of 2361.91 g/mol. Its IUPAC name is 1-[amino-[(5-methyl-1H-pyrrol-2-yl)amino]methylidene]-2-methylguanidine;1-carbamimidoyl-1,3-dimethyl-3-(5-methyl-1H-pyrrol-2-yl)guanidine;1-carbamimidoyl-1-methyl-2-(5-methyl-1H-pyrrol-2-yl)guanidine;3-(diaminomethylidene)-1,2-dimethyl-1-(5-methyl-1H-pyrrol-2-yl)guanidine;1-(diaminomethylidene)-2-(5-methylfuran-2-yl)guanidine;1-(diaminomethylidene)-2-methyl-3-(5-methylfuran-2-yl)guanidine;3-(diaminomethylidene)-1-methyl-1-(5-methylfuran-2-yl)guanidine;1-(diaminomethylidene)-2-methyl-3-(5-methyl-1H-pyrrol-2-yl)guanidine;3-(diaminomethylidene)-1-methyl-1-(5-methyl-1H-pyrrol-2-yl)guanidine;1-(diaminomethylidene)-2-(5-methyl-1H-pyrrol-2-yl)guanidine;1,1-dimethyl-2-[N'-(5-methyl-1H-pyrrol-2-yl)carbamimidoyl]guanidine;1-methyl-2-(N'-methylcarbamimidoyl)-1-(5-methyl-1H-pyrrol-2-yl)guanidine.
| Compound Name | 1-[amino-[(5-methyl-1H-pyrrol-2-yl)amino]methylidene]-2-methylguanidine;1-carbamimidoyl-1,3-dimethyl-3-(5-methyl-1H-pyrrol-2-yl)guanidine;1-carbamimidoyl-1-methyl-2-(5-methyl-1H-pyrrol-2-yl)guanidine;3-(diaminomethylidene)-1,2-dimethyl-1-(5-methyl-1H-pyrrol-2-yl)guanidine;1-(diaminomethylidene)-2-(5-methylfuran-2-yl)guanidine;1-(diaminomethylidene)-2-methyl-3-(5-methylfuran-2-yl)guanidine;3-(diaminomethylidene)-1-methyl-1-(5-methylfuran-2-yl)guanidine;1-(diaminomethylidene)-2-methyl-3-(5-methyl-1H-pyrrol-2-yl)guanidine;3-(diaminomethylidene)-1-methyl-1-(5-methyl-1H-pyrrol-2-yl)guanidine;1-(diaminomethylidene)-2-(5-methyl-1H-pyrrol-2-yl)guanidine;1,1-dimethyl-2-[N'-(5-methyl-1H-pyrrol-2-yl)carbamimidoyl]guanidine;1-methyl-2-(N'-methylcarbamimidoyl)-1-(5-methyl-1H-pyrrol-2-yl)guanidine |
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| PubChem CID | 159716128 |
| Molecular Formula | C98H169N69O3 |
| Molecular Weight | 2361.91 g/mol |
| Exact Mass | 2360.52 |
| IUPAC Name | 1-[amino-[(5-methyl-1H-pyrrol-2-yl)amino]methylidene]-2-methylguanidine;1-carbamimidoyl-1,3-dimethyl-3-(5-methyl-1H-pyrrol-2-yl)guanidine;1-carbamimidoyl-1-methyl-2-(5-methyl-1H-pyrrol-2-yl)guanidine;3-(diaminomethylidene)-1,2-dimethyl-1-(5-methyl-1H-pyrrol-2-yl)guanidine;1-(diaminomethylidene)-2-(5-methylfuran-2-yl)guanidine;1-(diaminomethylidene)-2-methyl-3-(5-methylfuran-2-yl)guanidine;3-(diaminomethylidene)-1-methyl-1-(5-methylfuran-2-yl)guanidine;1-(diaminomethylidene)-2-methyl-3-(5-methyl-1H-pyrrol-2-yl)guanidine;3-(diaminomethylidene)-1-methyl-1-(5-methyl-1H-pyrrol-2-yl)guanidine;1-(diaminomethylidene)-2-(5-methyl-1H-pyrrol-2-yl)guanidine;1,1-dimethyl-2-[N'-(5-methyl-1H-pyrrol-2-yl)carbamimidoyl]guanidine;1-methyl-2-(N'-methylcarbamimidoyl)-1-(5-methyl-1H-pyrrol-2-yl)guanidine |
| SMILES | C/N=C(/N=C(N)N)N(C)c1ccc(C)[nH]1.C/N=C(/N=C(N)N)Nc1ccc(C)[nH]1.C/N=C(/N=C(N)N)Nc1ccc(C)o1.C/N=C(\N)N=C(N)N(C)c1ccc(C)[nH]1.C/N=C(\N)N=C(N)Nc1ccc(C)[nH]1.Cc1ccc(N=C(N)N=C(N)N(C)C)[nH]1.Cc1ccc(N=C(N)N=C(N)N)[nH]1.Cc1ccc(N=C(N)N=C(N)N)o1.[H]/N=C(\N(C)/C(N)=N/[H])N(C)c1ccc(C)[nH]1.[H]/N=C(\N)N(C)C(N)=Nc1ccc(C)[nH]1.[H]/N=C(\N=C(N)N)N(C)c1ccc(C)[nH]1.[H]/N=C(\N=C(N)N)N(C)c1ccc(C)o1 |
| InChI | InChI=1S/4C9H16N6.4C8H14N6.2C8H13N5O.C7H12N6.C7H11N5O/c1-6-4-5-7(12-6)13-8(10)14-9(11)15(2)3;1-6-4-5-7(13-6)15(3)9(11)14-8(10)12-2;1-6-4-5-7(13-6)14(2)9(12)15(3)8(10)11;1-6-4-5-7(13-6)15(3)9(12-2)14-8(10)11;1-5-3-4-6(12-5)13-8(10)14-7(9)11-2;1-5-3-4-6(12-5)14(2)8(11)13-7(9)10;1-5-3-4-6(12-5)13-8(11)14(2)7(9)10;1-5-3-4-6(12-5)13-8(11-2)14-7(9)10;1-5-3-4-6(14-5)13(2)8(11)12-7(9)10;1-5-3-4-6(14-5)12-8(11-2)13-7(9)10;1-4-2-3-5(11-4)12-7(10)13-6(8)9;1-4-2-3-5(13-4)11-7(10)12-6(8)9/h4-5,12H,1-3H3,(H4,10,11,13,14);4-5,13H,1-3H3,(H4,10,11,12,14);4-5,12-13H,1-3H3,(H3,10,11);4-5,13H,1-3H3,(H4,10,11,12,14);3-4,12H,1-2H3,(H5,9,10,11,13,14);3-4,12H,1-2H3,(H5,9,10,11,13);3-4,12H,1-2H3,(H3,9,10)(H2,11,13);3-4,12H,1-2H3,(H5,9,10,11,13,14);3-4H,1-2H3,(H5,9,10,11,12);3-4H,1-2H3,(H5,9,10,11,12,13);2-3,11H,1H3,(H6,8,9,10,12,13);2-3H,1H3,(H6,8,9,10,11,12)/b;;12-9-;;;;;;;;; |
| InChIKey | MZLLNVDEOZVJRE-BGZOAVKZSA-N |
| XLogP | 0.59 |
| TPSA | 1248.13 Ų |
| H-Bond Donors | 42 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 170 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2361.91 |
| LogP ≤ 5 | 0.59 |
| H-Bond Donors ≤ 5 | 42 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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