gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate

C16H21AuN4O2S2- — CID 162293529

IUPACgold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate
SMILESCN1C(=O)NC([n+]2ccc(C3CCN(C([S-])[S-])CC3)cc2)=CC1O.[Au]
InChIInChI=1S/C16H22N4O2S2.Au/c1-18-14(21)10-13(17-15(18)22)19-6-2-11(3-7-19)12-4-8-20(9-5-12)16(23)24;/h2-3,6-7,10,12,14,16,21H,4-5,8-9H2,1H3,(H2-,17,22,23,24);/p-1
InChIKeyMPCQXFMLYRHVAR-UHFFFAOYSA-M
MW562.47 g/mol
LogP0.30
Rot. Bonds3

About gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate

gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate (PubChem CID 162293529) has the molecular formula C16H21AuN4O2S2- and a molecular weight of 562.47 g/mol. Its IUPAC name is gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate.

Molecular Properties

Compound Namegold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate
PubChem CID162293529
Molecular FormulaC16H21AuN4O2S2-
Molecular Weight562.47 g/mol
Exact Mass562.08
IUPAC Namegold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate
SMILESCN1C(=O)NC([n+]2ccc(C3CCN(C([S-])[S-])CC3)cc2)=CC1O.[Au]
InChIInChI=1S/C16H22N4O2S2.Au/c1-18-14(21)10-13(17-15(18)22)19-6-2-11(3-7-19)12-4-8-20(9-5-12)16(23)24;/h2-3,6-7,10,12,14,16,21H,4-5,8-9H2,1H3,(H2-,17,22,23,24);/p-1
InChIKeyMPCQXFMLYRHVAR-UHFFFAOYSA-M
XLogP0.30
TPSA59.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate?
The IUPAC name of gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate (CID 162293529) is gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate.
What is the SMILES notation for gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate?
The canonical SMILES for gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate is CN1C(=O)NC([n+]2ccc(C3CCN(C([S-])[S-])CC3)cc2)=CC1O.[Au].
What is the InChIKey of gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate?
The InChIKey is MPCQXFMLYRHVAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N4O2S2.Au/c1-18-14(21)10-13(17-15(18)22)19-6-2-11(3-7-19)12-4-8-20(9-5-12)16(23)24;/h2-3,6-7,10,12,14,16,21H,4-5,8-9H2,1H3,(H2-,17,22,23,24);/p-1.
What are the key properties of gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate?
gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate has a molecular weight of 562.47 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for gold;[4-[1-(4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidin-6-yl)pyridin-1-ium-4-yl]piperidin-1-yl]methanedithiolate is sourced from PubChem (CID 162293529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).