dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide

C30H38Cl3N3ORuS — CID 153290791

IUPACdichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide
SMILESCC(C)[OH+]c1ccccc1N(C)c1ccc(Cl)cc1C=[Ru](Cl)Cl.CSN1[CH-]N(c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C17H18ClNO.C13H19N2S.2ClH.Ru/c1-12(2)20-17-8-6-5-7-16(17)19(4)15-10-9-14(18)11-13(15)3;1-10-7-11(2)13(12(3)8-10)14-5-6-15(9-14)16-4;;;/h3,5-12H,1-2,4H3;7-9H,5-6H2,1-4H3;2*1H;/q;-1;;;+2/p-1
InChIKeyAYTYUVUDWSPVLC-UHFFFAOYSA-M
MW696.15 g/mol
LogP8.96
Rot. Bonds7

About dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide

dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide (PubChem CID 153290791) has the molecular formula C30H38Cl3N3ORuS and a molecular weight of 696.15 g/mol. Its IUPAC name is dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide.

Molecular Properties

Compound Namedichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide
PubChem CID153290791
Molecular FormulaC30H38Cl3N3ORuS
Molecular Weight696.15 g/mol
Exact Mass695.08
IUPAC Namedichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide
SMILESCC(C)[OH+]c1ccccc1N(C)c1ccc(Cl)cc1C=[Ru](Cl)Cl.CSN1[CH-]N(c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C17H18ClNO.C13H19N2S.2ClH.Ru/c1-12(2)20-17-8-6-5-7-16(17)19(4)15-10-9-14(18)11-13(15)3;1-10-7-11(2)13(12(3)8-10)14-5-6-15(9-14)16-4;;;/h3,5-12H,1-2,4H3;7-9H,5-6H2,1-4H3;2*1H;/q;-1;;;+2/p-1
InChIKeyAYTYUVUDWSPVLC-UHFFFAOYSA-M
XLogP8.96
TPSA22.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.15
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dichloro-[[5-fluoro-2-[(2-methyloxonioanilino)methyl]phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide
CID 153290807
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium
CID 153084318
bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);tris(dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium);nitromethane;tricyclohexylphosphanium
CID 159920023
dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-methyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide
CID 20767012
bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium
CID 160554229
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-cyclopropyloxyphenyl)methylidene]ruthenium
CID 176633481
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[5-fluoro-2-[(N-(2-oxo-2-propan-2-yloxyethyl)anilino)methyl]phenyl]methylidene]ruthenium
CID 58350315
1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 153489728
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride
CID 87271161
dichloro-[(2-methyloxoniophenyl)methylidene]ruthenium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide
CID 58307770
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-[(4-methylphenyl)iminomethyl]phenyl]methylidene]ruthenium
CID 58543538
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium
CID 140615592

Frequently Asked Questions

What is the IUPAC name of dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?
The IUPAC name of dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide (CID 153290791) is dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide.
What is the SMILES notation for dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?
The canonical SMILES for dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide is CC(C)[OH+]c1ccccc1N(C)c1ccc(Cl)cc1C=[Ru](Cl)Cl.CSN1[CH-]N(c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?
The InChIKey is AYTYUVUDWSPVLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18ClNO.C13H19N2S.2ClH.Ru/c1-12(2)20-17-8-6-5-7-16(17)19(4)15-10-9-14(18)11-13(15)3;1-10-7-11(2)13(12(3)8-10)14-5-6-15(9-14)16-4;;;/h3,5-12H,1-2,4H3;7-9H,5-6H2,1-4H3;2*1H;/q;-1;;;+2/p-1.
What are the key properties of dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide?
dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide has a molecular weight of 696.15 g/mol, XLogP of 8.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[[5-chloro-2-(N-methyl-2-propan-2-yloxonioanilino)phenyl]methylidene]ruthenium;1-methylsulfanyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide is sourced from PubChem (CID 153290791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).