C95H119Cl7N42O5 — CID 158563257
5-[2-[1-(furan-3-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;5-[3-[1-(furan-3-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;5-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]ethyl]-1H-imidazol-2-amine;5-[3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]propyl]-1H-imidazol-2-amine;heptahydrochloride (PubChem CID 158563257) has the molecular formula C95H119Cl7N42O5 and a molecular weight of 2177.46 g/mol. Its IUPAC name is 5-[2-[1-(furan-3-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;5-[3-[1-(furan-3-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;5-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]ethyl]-1H-imidazol-2-amine;5-[3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]propyl]-1H-imidazol-2-amine;heptahydrochloride.
| Compound Name | 5-[2-[1-(furan-3-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;5-[3-[1-(furan-3-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;5-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]ethyl]-1H-imidazol-2-amine;5-[3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]propyl]-1H-imidazol-2-amine;heptahydrochloride |
|---|---|
| PubChem CID | 158563257 |
| Molecular Formula | C95H119Cl7N42O5 |
| Molecular Weight | 2177.46 g/mol |
| Exact Mass | 2172.82 |
| IUPAC Name | 5-[2-[1-(furan-3-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;5-[3-[1-(furan-3-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;5-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]ethyl]-1H-imidazol-2-amine;5-[3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]propyl]-1H-imidazol-2-amine;heptahydrochloride |
| SMILES | C/C(=C\c1ccccc1)Cn1cc(CCCc2cnc(N)[nH]2)nn1.C/C(=C\c1ccccc1)Cn1cc(CCc2cnc(N)[nH]2)nn1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Nc1ncc(CCCc2cn(Cc3ccco3)nn2)[nH]1.Nc1ncc(CCCc2cn(Cc3ccoc3)nn2)[nH]1.Nc1ncc(CCc2cn(Cc3ccoc3)nn2)[nH]1.Nc1ncc(Cc2cn(Cc3ccco3)nn2)[nH]1.Nc1ncc(Cc2cn(Cc3ccoc3)nn2)[nH]1 |
| InChI | InChI=1S/C18H22N6.C17H20N6.2C13H16N6O.C12H14N6O.2C11H12N6O.7ClH/c1-14(10-15-6-3-2-4-7-15)12-24-13-17(22-23-24)9-5-8-16-11-20-18(19)21-16;1-13(9-14-5-3-2-4-6-14)11-23-12-16(21-22-23)8-7-15-10-19-17(18)20-15;14-13-15-7-10(16-13)3-1-4-11-8-19(18-17-11)9-12-5-2-6-20-12;14-13-15-6-11(16-13)2-1-3-12-8-19(18-17-12)7-10-4-5-20-9-10;13-12-14-5-10(15-12)1-2-11-7-18(17-16-11)6-9-3-4-19-8-9;12-11-13-4-9(14-11)3-10-6-17(16-15-10)5-8-1-2-18-7-8;12-11-13-5-8(14-11)4-9-6-17(16-15-9)7-10-2-1-3-18-10;;;;;;;/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3,(H3,19,20,21);2-6,9-10,12H,7-8,11H2,1H3,(H3,18,19,20);2,5-8H,1,3-4,9H2,(H3,14,15,16);4-6,8-9H,1-3,7H2,(H3,14,15,16);3-5,7-8H,1-2,6H2,(H3,13,14,15);1-2,4,6-7H,3,5H2,(H3,12,13,14);1-3,5-6H,4,7H2,(H3,12,13,14);7*1H/b14-10+;13-9+;;;;;;;;;;;; |
| InChIKey | TWBOTJDSLRFGHZ-KKNPNGSTSA-N |
| XLogP | 13.73 |
| TPSA | 663.57 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 149 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2177.46 |
| LogP ≤ 5 | 13.73 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 40 |