C178H300F3N24O26S10-7 — CID 157202856
4-(5-aminopentylamino)benzonitrile;5-(5-aminopentylamino)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide;N'-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]pentane-1,5-diamine;N'-(4-ethylphenyl)pentane-1,5-diamine;N-[5-(4-methylanilino)pentyl]propane-2-sulfonamide;bis(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;N'-phenylpentane-1,5-diamine;pentakis(propane-2-sulfinate);N-[5-(4-propan-2-ylanilino)pentyl]propane-2-sulfonamide;N'-(4-propylphenyl)pentane-1,5-diamine (PubChem CID 157202856) has the molecular formula C178H300F3N24O26S10-7 and a molecular weight of 3570.16 g/mol. Its IUPAC name is 4-(5-aminopentylamino)benzonitrile;5-(5-aminopentylamino)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide;N'-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]pentane-1,5-diamine;N'-(4-ethylphenyl)pentane-1,5-diamine;N-[5-(4-methylanilino)pentyl]propane-2-sulfonamide;bis(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;N'-phenylpentane-1,5-diamine;pentakis(propane-2-sulfinate);N-[5-(4-propan-2-ylanilino)pentyl]propane-2-sulfonamide;N'-(4-propylphenyl)pentane-1,5-diamine.
| Compound Name | 4-(5-aminopentylamino)benzonitrile;5-(5-aminopentylamino)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide;N'-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]pentane-1,5-diamine;N'-(4-ethylphenyl)pentane-1,5-diamine;N-[5-(4-methylanilino)pentyl]propane-2-sulfonamide;bis(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;N'-phenylpentane-1,5-diamine;pentakis(propane-2-sulfinate);N-[5-(4-propan-2-ylanilino)pentyl]propane-2-sulfonamide;N'-(4-propylphenyl)pentane-1,5-diamine |
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| PubChem CID | 157202856 |
| Molecular Formula | C178H300F3N24O26S10-7 |
| Molecular Weight | 3570.16 g/mol |
| Exact Mass | 3567.01 |
| IUPAC Name | 4-(5-aminopentylamino)benzonitrile;5-(5-aminopentylamino)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;N-[5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide;N'-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]pentane-1,5-diamine;N'-(4-ethylphenyl)pentane-1,5-diamine;N-[5-(4-methylanilino)pentyl]propane-2-sulfonamide;bis(2-methylpropane-2-sulfinate);N'-(3-morpholin-4-ylphenyl)pentane-1,5-diamine;N'-phenylpentane-1,5-diamine;pentakis(propane-2-sulfinate);N-[5-(4-propan-2-ylanilino)pentyl]propane-2-sulfonamide;N'-(4-propylphenyl)pentane-1,5-diamine |
| SMILES | CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)(=O)NCCCCCNc1cccc(N2C[C@@H](C)O[C@@H](C)C2)c1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)c1ccc(NCCCCCNS(=O)(=O)C(C)C)cc1.CC1CC(Oc2ccc(NCCCCCN)cc2)CC(C)O1.CCCc1ccc(NCCCCCN)cc1.CCc1ccc(NCCCCCN)cc1.Cc1ccc(NCCCCCNS(=O)(=O)C(C)C)cc1.N#Cc1ccc(NCCCCCN)cc1.NCCCCCNc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.NCCCCCNc1cccc(N2CCOCC2)c1.NCCCCCNc1ccccc1 |
| InChI | InChI=1S/C20H20F3N3O2.C20H35N3O3S.C18H30N2O2.C17H30N2O2S.C15H25N3O.C15H26N2O2S.C14H24N2.C13H22N2.C12H17N3.C11H18N2.2C4H10O2S.5C3H8O2S/c21-20(22,23)13-4-7-15(8-5-13)26-18(27)16-9-6-14(12-17(16)19(26)28)25-11-3-1-2-10-24;1-16(2)27(24,25)22-12-7-5-6-11-21-19-9-8-10-20(13-19)23-14-17(3)26-18(4)15-23;1-14-12-18(13-15(2)21-14)22-17-8-6-16(7-9-17)20-11-5-3-4-10-19;1-14(2)16-8-10-17(11-9-16)18-12-6-5-7-13-19-22(20,21)15(3)4;16-7-2-1-3-8-17-14-5-4-6-15(13-14)18-9-11-19-12-10-18;1-13(2)20(18,19)17-12-6-4-5-11-16-15-9-7-14(3)8-10-15;1-2-6-13-7-9-14(10-8-13)16-12-5-3-4-11-15;1-2-12-6-8-13(9-7-12)15-11-5-3-4-10-14;13-8-2-1-3-9-15-12-6-4-11(10-14)5-7-12;12-9-5-2-6-10-13-11-7-3-1-4-8-11;2*1-4(2,3)7(5)6;5*1-3(2)6(4)5/h4-9,12,25H,1-3,10-11,24H2;8-10,13,16-18,21-22H,5-7,11-12,14-15H2,1-4H3;6-9,14-15,18,20H,3-5,10-13,19H2,1-2H3;8-11,14-15,18-19H,5-7,12-13H2,1-4H3;4-6,13,17H,1-3,7-12,16H2;7-10,13,16-17H,4-6,11-12H2,1-3H3;7-10,16H,2-6,11-12,15H2,1H3;6-9,15H,2-5,10-11,14H2,1H3;4-7,15H,1-3,8-9,13H2;1,3-4,7-8,13H,2,5-6,9-10,12H2;2*1-3H3,(H,5,6);5*3H,1-2H3,(H,4,5)/p-7/t;17-,18+;;;;;;;;;;;;;;; |
| InChIKey | TUTIJBUNUJTCIU-PIZCIUMLSA-G |
| XLogP | 32.50 |
| TPSA | 826.43 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 83 |
| Heavy Atoms | 241 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3570.16 |
| LogP ≤ 5 | 32.50 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 46 |
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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