About benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride
benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride (PubChem CID 71592426) has the molecular formula C19H25AuBrCl2N4S+
and a molecular weight of 689.28 g/mol. Its IUPAC name is benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride.
Molecular Properties
| Compound Name | benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride |
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| PubChem CID | 71592426 |
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| Molecular Formula | C19H25AuBrCl2N4S+ |
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| Molecular Weight | 689.28 g/mol |
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| Exact Mass | 687.00 |
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| IUPAC Name | benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride |
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| SMILES | CC/C(=N\N=C(\N)[S-])c1cccc(Br)c1.C[NH+](C)Cc1ccccc1.[Au+3].[Cl-].[Cl-] |
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| InChI | InChI=1S/C10H12BrN3S.C9H13N.Au.2ClH/c1-2-9(13-14-10(12)15)7-4-3-5-8(11)6-7;1-10(2)8-9-6-4-3-5-7-9;;;/h3-6H,2H2,1H3,(H3,12,14,15);3-7H,8H2,1-2H3;;2*1H/q;;+3;;/p-2/b13-9+;;;; |
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| InChIKey | QGHZEUUEZSJHRN-IWPMLQRDSA-L |
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| XLogP | -3.24 |
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| TPSA | 55.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 689.28 |
| LogP ≤ 5 | -3.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride?
The IUPAC name of benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride (CID 71592426) is benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride.
What is the SMILES notation for benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride?
The canonical SMILES for benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride is CC/C(=N\N=C(\N)[S-])c1cccc(Br)c1.C[NH+](C)Cc1ccccc1.[Au+3].[Cl-].[Cl-].
What is the InChIKey of benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride?
The InChIKey is QGHZEUUEZSJHRN-IWPMLQRDSA-L. The full InChI is InChI=1S/C10H12BrN3S.C9H13N.Au.2ClH/c1-2-9(13-14-10(12)15)7-4-3-5-8(11)6-7;1-10(2)8-9-6-4-3-5-7-9;;;/h3-6H,2H2,1H3,(H3,12,14,15);3-7H,8H2,1-2H3;;2*1H/q;;+3;;/p-2/b13-9+;;;;.
What are the key properties of benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride?
benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride has a molecular weight of 689.28 g/mol, XLogP of -3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(dimethyl)azanium;N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;gold(3+);dichloride is sourced from PubChem (CID 71592426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).