1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide

C18H24AuBrN5PS — CID 86765185

IUPAC1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide
SMILESCc1ccnc([S-])n1.[Au+].[Br-].c1ccc(C[N+]23CN4CN(CP(C4)C2)C3)cc1
InChIInChI=1S/C13H19N3P.C5H6N2S.Au.BrH/c1-2-4-13(5-3-1)6-16-8-14-7-15(9-16)11-17(10-14)12-16;1-4-2-3-6-5(8)7-4;;/h1-5H,6-12H2;2-3H,1H3,(H,6,7,8);;1H/q+1;;+1;/p-2
InChIKeyGKUWKTILIUHBTM-UHFFFAOYSA-L
MW650.34 g/mol
LogP-0.43
Rot. Bonds2

About 1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide

1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide (PubChem CID 86765185) has the molecular formula C18H24AuBrN5PS and a molecular weight of 650.34 g/mol. Its IUPAC name is 1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide.

Molecular Properties

Compound Name1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide
PubChem CID86765185
Molecular FormulaC18H24AuBrN5PS
Molecular Weight650.34 g/mol
Exact Mass649.03
IUPAC Name1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide
SMILESCc1ccnc([S-])n1.[Au+].[Br-].c1ccc(C[N+]23CN4CN(CP(C4)C2)C3)cc1
InChIInChI=1S/C13H19N3P.C5H6N2S.Au.BrH/c1-2-4-13(5-3-1)6-16-8-14-7-15(9-16)11-17(10-14)12-16;1-4-2-3-6-5(8)7-4;;/h1-5H,6-12H2;2-3H,1H3,(H,6,7,8);;1H/q+1;;+1;/p-2
InChIKeyGKUWKTILIUHBTM-UHFFFAOYSA-L
XLogP-0.43
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide?
The IUPAC name of 1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide (CID 86765185) is 1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide.
What is the SMILES notation for 1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide?
The canonical SMILES for 1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide is Cc1ccnc([S-])n1.[Au+].[Br-].c1ccc(C[N+]23CN4CN(CP(C4)C2)C3)cc1.
What is the InChIKey of 1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide?
The InChIKey is GKUWKTILIUHBTM-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H19N3P.C5H6N2S.Au.BrH/c1-2-4-13(5-3-1)6-16-8-14-7-15(9-16)11-17(10-14)12-16;1-4-2-3-6-5(8)7-4;;/h1-5H,6-12H2;2-3H,1H3,(H,6,7,8);;1H/q+1;;+1;/p-2.
What are the key properties of 1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide?
1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide has a molecular weight of 650.34 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane;gold(1+);4-methylpyrimidine-2-thiolate;bromide is sourced from PubChem (CID 86765185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).