gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane

C14H20AuN3PS+ — CID 165073434

IUPACgold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1C[PH+](C2)C3.Cc1[c-]c(C=S)ccc1.[Au+]
InChIInChI=1S/C8H7S.C6H12N3P.Au/c1-7-3-2-4-8(5-7)6-9;1-7-2-9-3-8(1)5-10(4-7)6-9;/h2-4,6H,1H3;1-6H2;/q-1;;+1/p+1
InChIKeyWBYDNRYMRWAMKR-UHFFFAOYSA-O
MW490.34 g/mol
LogP2.03
Rot. Bonds1

About gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane

gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (PubChem CID 165073434) has the molecular formula C14H20AuN3PS+ and a molecular weight of 490.34 g/mol. Its IUPAC name is gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Namegold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
PubChem CID165073434
Molecular FormulaC14H20AuN3PS+
Molecular Weight490.34 g/mol
Exact Mass490.08
IUPAC Namegold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1C[PH+](C2)C3.Cc1[c-]c(C=S)ccc1.[Au+]
InChIInChI=1S/C8H7S.C6H12N3P.Au/c1-7-3-2-4-8(5-7)6-9;1-7-2-9-3-8(1)5-10(4-7)6-9;/h2-4,6H,1H3;1-6H2;/q-1;;+1/p+1
InChIKeyWBYDNRYMRWAMKR-UHFFFAOYSA-O
XLogP2.03
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The IUPAC name of gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (CID 165073434) is gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The canonical SMILES for gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is C1N2CN3CN1C[PH+](C2)C3.Cc1[c-]c(C=S)ccc1.[Au+].
What is the InChIKey of gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The InChIKey is WBYDNRYMRWAMKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7S.C6H12N3P.Au/c1-7-3-2-4-8(5-7)6-9;1-7-2-9-3-8(1)5-10(4-7)6-9;/h2-4,6H,1H3;1-6H2;/q-1;;+1/p+1.
What are the key properties of gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane has a molecular weight of 490.34 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for gold(1+);3-methylbenzene-2-ide-1-carbothialdehyde;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 165073434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).