[4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate

C34H40AuNO9PS — CID 171691751

IUPAC[4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate
SMILESCC(=O)OCC1OC([S-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CN(C)c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.[Au]
InChIInChI=1S/C20H20NP.C14H20O9S.Au/c1-21(2)17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;/h3-16H,1-2H3;10-14,24H,5H2,1-4H3;
InChIKeyCSQBVWMXGXTTOZ-UHFFFAOYSA-N
MW866.70 g/mol
LogP2.86
Rot. Bonds9

About [4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate

[4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate (PubChem CID 171691751) has the molecular formula C34H40AuNO9PS and a molecular weight of 866.70 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate
PubChem CID171691751
Molecular FormulaC34H40AuNO9PS
Molecular Weight866.70 g/mol
Exact Mass866.18
IUPAC Name[4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate
SMILESCC(=O)OCC1OC([S-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CN(C)c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.[Au]
InChIInChI=1S/C20H20NP.C14H20O9S.Au/c1-21(2)17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;/h3-16H,1-2H3;10-14,24H,5H2,1-4H3;
InChIKeyCSQBVWMXGXTTOZ-UHFFFAOYSA-N
XLogP2.86
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.70
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 58705078
CID 58705078
gold(1+);(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate
CID 122364678
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
gold;[(3E)-3-[(4-methoxyphenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-diphenylphosphanium;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate
CID 171691760
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate?
The IUPAC name of [4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate (CID 171691751) is [4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate.
What is the SMILES notation for [4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate?
The canonical SMILES for [4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate is CC(=O)OCC1OC([S-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CN(C)c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.[Au].
What is the InChIKey of [4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate?
The InChIKey is CSQBVWMXGXTTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NP.C14H20O9S.Au/c1-21(2)17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;/h3-16H,1-2H3;10-14,24H,5H2,1-4H3;.
What are the key properties of [4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate?
[4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate has a molecular weight of 866.70 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-diphenylphosphanium;gold;3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate is sourced from PubChem (CID 171691751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).