About 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine
4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine (PubChem CID 165057771) has the molecular formula C50H57ClN8O3S
and a molecular weight of 885.58 g/mol. Its IUPAC name is 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine.
Molecular Properties
| Compound Name | 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine |
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| PubChem CID | 165057771 |
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| Molecular Formula | C50H57ClN8O3S |
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| Molecular Weight | 885.58 g/mol |
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| Exact Mass | 884.40 |
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| IUPAC Name | 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine |
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| SMILES | C.CNC.Cc1ccc(S(=O)(=O)Cl)cc1.[C-]#[N+]/C(=C\c1ccc(N(C)CCN(C)C)cc1)c1ccc(C#N)cc1.[C-]#[N+]/C(=C\c1ccc(N(C)CCO)cc1)c1ccc(C#N)cc1 |
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| InChI | InChI=1S/C21H22N4.C19H17N3O.C7H7ClO2S.C2H7N.CH4/c1-23-21(19-9-5-18(16-22)6-10-19)15-17-7-11-20(12-8-17)25(4)14-13-24(2)3;1-21-19(17-7-3-16(14-20)4-8-17)13-15-5-9-18(10-6-15)22(2)11-12-23;1-6-2-4-7(5-3-6)11(8,9)10;1-3-2;/h5-12,15H,13-14H2,2-4H3;3-10,13,23H,11-12H2,2H3;2-5H,1H3;3H,1-2H3;1H4/b21-15-;19-13-;;; |
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| InChIKey | QSCQAIWUAJDYCU-GRFXSEIOSA-N |
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| XLogP | 9.77 |
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| TPSA | 132.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 885.58 |
| LogP ≤ 5 | 9.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine?
The IUPAC name of 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine (CID 165057771) is 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine.
What is the SMILES notation for 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine?
The canonical SMILES for 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine is C.CNC.Cc1ccc(S(=O)(=O)Cl)cc1.[C-]#[N+]/C(=C\c1ccc(N(C)CCN(C)C)cc1)c1ccc(C#N)cc1.[C-]#[N+]/C(=C\c1ccc(N(C)CCO)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine?
The InChIKey is QSCQAIWUAJDYCU-GRFXSEIOSA-N. The full InChI is InChI=1S/C21H22N4.C19H17N3O.C7H7ClO2S.C2H7N.CH4/c1-23-21(19-9-5-18(16-22)6-10-19)15-17-7-11-20(12-8-17)25(4)14-13-24(2)3;1-21-19(17-7-3-16(14-20)4-8-17)13-15-5-9-18(10-6-15)22(2)11-12-23;1-6-2-4-7(5-3-6)11(8,9)10;1-3-2;/h5-12,15H,13-14H2,2-4H3;3-10,13,23H,11-12H2,2H3;2-5H,1H3;3H,1-2H3;1H4/b21-15-;19-13-;;;.
What are the key properties of 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine?
4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine has a molecular weight of 885.58 g/mol, XLogP of 9.77, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine is sourced from PubChem (CID 165057771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).