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1,3,5-trimethylbenzene; N-[(1R,2R)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)methanesulfonamide
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ChemBase ID:
297372
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Molecular Formular:
C24H29ClN2O2RuS
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Molecular Mass:
546.08726
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Monoisotopic Mass:
546.06817586
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SMILES and InChIs
SMILES:
Cc1cc(cc(c1)C)C.[C@H]([C@H](N)c1ccccc1)(c1ccccc1)N(S(=O)(=O)C)[Ru]Cl
Canonical SMILES:
Cc1cc(C)cc(c1)C.Cl[Ru]N(S(=O)(=O)C)[C@@H]([C@@H](c1ccccc1)N)c1ccccc1
InChI:
InChI=1S/C15H17N2O2S.C9H12.ClH.Ru/c1-20(18,19)17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12;1-7-4-8(2)6-9(3)5-7;;/h2-11,14-15H,16H2,1H3;4-6H,1-3H3;1H;/q-1;;;+2/p-1/t14-,15-;;;/m1.../s1
InChIKey:
IACBEXZXCYLFOG-OLVQSPPGSA-M
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Cite this record
CBID:297372 http://www.chembase.cn/molecule-297372.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,3,5-trimethylbenzene; N-[(1R,2R)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)methanesulfonamide
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IUPAC Traditional name
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N-[(1R,2R)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)methanesulfonamide; mesitylene
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Synonyms
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Chloro(mesitylene)[(R,R)-N-methylsulfonyl-1,2-diphenyl-1,2-ethanediamine]ruthenium(II)
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[(R,R)-MsDPEN-Ru(mesitylene)Cl]
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.2596637
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LogD (pH = 7.4)
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1.431454
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Log P
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2.7357
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Molar Refractivity
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84.8153 cm3
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Polarizability
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38.436283 Å3
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Polar Surface Area
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63.4 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent