(2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)

C27H33ClN2O2RuS — CID 59537294

IUPAC(2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
SMILESCc1c(C)c(C)c(CS(=O)(=O)[N-]C(c2ccccc2)C([NH-])c2ccccc2)c(C)c1C.Cl[Ru+3].[CH3-]
InChIInChI=1S/C26H30N2O2S.CH3.ClH.Ru/c1-17-18(2)20(4)24(21(5)19(17)3)16-31(29,30)28-26(23-14-10-7-11-15-23)25(27)22-12-8-6-9-13-22;;;/h6-15,25-27H,16H2,1-5H3;1H3;1H;/q-2;-1;;+4/p-1
InChIKeyHUPPTEPQOMDZMS-UHFFFAOYSA-M
MW586.16 g/mol
LogP8.10
Rot. Bonds7

About (2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)

(2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) (PubChem CID 59537294) has the molecular formula C27H33ClN2O2RuS and a molecular weight of 586.16 g/mol. Its IUPAC name is (2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+).

Molecular Properties

Compound Name(2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
PubChem CID59537294
Molecular FormulaC27H33ClN2O2RuS
Molecular Weight586.16 g/mol
Exact Mass586.10
IUPAC Name(2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
SMILESCc1c(C)c(C)c(CS(=O)(=O)[N-]C(c2ccccc2)C([NH-])c2ccccc2)c(C)c1C.Cl[Ru+3].[CH3-]
InChIInChI=1S/C26H30N2O2S.CH3.ClH.Ru/c1-17-18(2)20(4)24(21(5)19(17)3)16-31(29,30)28-26(23-14-10-7-11-15-23)25(27)22-12-8-6-9-13-22;;;/h6-15,25-27H,16H2,1-5H3;1H3;1H;/q-2;-1;;+4/p-1
InChIKeyHUPPTEPQOMDZMS-UHFFFAOYSA-M
XLogP8.10
TPSA72.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.16
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537641
(2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537521
(2-azanidyl-1,2-diphenylethyl)-[[3,5-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537399
(2-azanidyl-1,2-diphenylethyl)-[(2,4,6-triphenylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537371
(2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537741
(2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537316
(2-azanidyl-1,2-diphenylethyl)-[(2,4-diethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537461
[(2S)-2-azanidyl-1,2-diphenylethyl]-(2,4,6-trimethylphenyl)sulfonylazanide;carbanide;chlororuthenium(3+)
CID 170545426
[(1R,2R)-2-azanidyl-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;1,2,3,4,5,6-hexamethylbenzene;ruthenium(2+)
CID 11157905
CID 24808888
CID 24808888
(2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene
CID 163962122
(2-azanidyl-1,2-diphenylethyl)azanide;carbanide;chlororuthenium(3+)
CID 20778720

Frequently Asked Questions

What is the IUPAC name of (2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The IUPAC name of (2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) (CID 59537294) is (2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+).
What is the SMILES notation for (2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The canonical SMILES for (2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) is Cc1c(C)c(C)c(CS(=O)(=O)[N-]C(c2ccccc2)C([NH-])c2ccccc2)c(C)c1C.Cl[Ru+3].[CH3-].
What is the InChIKey of (2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The InChIKey is HUPPTEPQOMDZMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30N2O2S.CH3.ClH.Ru/c1-17-18(2)20(4)24(21(5)19(17)3)16-31(29,30)28-26(23-14-10-7-11-15-23)25(27)22-12-8-6-9-13-22;;;/h6-15,25-27H,16H2,1-5H3;1H3;1H;/q-2;-1;;+4/p-1.
What are the key properties of (2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
(2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) has a molecular weight of 586.16 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azanidyl-1,2-diphenylethyl)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) is sourced from PubChem (CID 59537294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).