[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+)

C36H39N3O2RuS — CID 164887101

IUPAC[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+)
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H]([NH-])c2ccccc2)cc1.[Ru+2].c1ccncc1
InChIInChI=1S/C21H20N2O2S.C10H14.C5H5N.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;1-2-4-6-5-3-1;/h2-15,20-22H,1H3;4-8H,1-3H3;1-5H;/q-2;;;+2/t20-,21-;;;/m1.../s1
InChIKeyZCZKGYMVYSFELV-AGEKDOICSA-N
MW678.86 g/mol
LogP9.79
Rot. Bonds7

About [(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+)

[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+) (PubChem CID 164887101) has the molecular formula C36H39N3O2RuS and a molecular weight of 678.86 g/mol. Its IUPAC name is [(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+).

Molecular Properties

Compound Name[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+)
PubChem CID164887101
Molecular FormulaC36H39N3O2RuS
Molecular Weight678.86 g/mol
Exact Mass679.18
IUPAC Name[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+)
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H]([NH-])c2ccccc2)cc1.[Ru+2].c1ccncc1
InChIInChI=1S/C21H20N2O2S.C10H14.C5H5N.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;1-2-4-6-5-3-1;/h2-15,20-22H,1H3;4-8H,1-3H3;1-5H;/q-2;;;+2/t20-,21-;;;/m1.../s1
InChIKeyZCZKGYMVYSFELV-AGEKDOICSA-N
XLogP9.79
TPSA84.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

pentakis((2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide);carbanide;methane;pentakis(1-methyl-4-propan-2-ylbenzene);pentakis(pyridine);pentakis(ruthenium(4+))
CID 158958137
(2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;carbanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(4+);tetrafluoroborate
CID 160907983
(2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841386
(2-azanidyl-1,2-diphenylethyl)-(4-fluorophenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841387
[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1,2,3,4,5,6-hexamethylbenzene;ruthenium(2+)
CID 11157905
(2-azanidyl-1,2-diphenylethyl)-methylsulfonylazanide;1-methyl-4-propan-2-ylbenzene;ruthenium(2+)
CID 178184233
(2-azanidyl-1,2-diphenylethyl)-methylsulfonylazanide;1-methyl-4-propan-2-ylbenzene;osmium(2+)
CID 131841385
CID 176507833
CID 176507833
(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene
CID 11061623
(2-amino-1,2-diphenylethyl)-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);chloride
CID 78076214
[1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(2+);chloride
CID 78151937
[(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene
CID 155885036

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+)?
The IUPAC name of [(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+) (CID 164887101) is [(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+).
What is the SMILES notation for [(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+)?
The canonical SMILES for [(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+) is Cc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H]([NH-])c2ccccc2)cc1.[Ru+2].c1ccncc1.
What is the InChIKey of [(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+)?
The InChIKey is ZCZKGYMVYSFELV-AGEKDOICSA-N. The full InChI is InChI=1S/C21H20N2O2S.C10H14.C5H5N.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;1-2-4-6-5-3-1;/h2-15,20-22H,1H3;4-8H,1-3H3;1-5H;/q-2;;;+2/t20-,21-;;;/m1.../s1.
What are the key properties of [(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+)?
[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+) has a molecular weight of 678.86 g/mol, XLogP of 9.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;pyridine;ruthenium(2+) is sourced from PubChem (CID 164887101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).