AquaMet

Catalog Number	ACM1414707086-1
CAS	1414707-08-6
Synonyms	[1,3-Bis(2,4,6-trimethylphenyl)-4-[(4-ethyl-4-methylpiperazinium-1-yl)methyl]-2-imidazolidinylidene]dichloro(2-isopropoxybenzylidene)ruthenium(II) chloride
Molecular Weight	803.32
Molecular Formula	C39H55Cl3N4ORu
Canonical SMILES	CC[N+]1(CCN(CC1)CC2CN(C(=[Ru](=CC3=CC=CC=C3OC(C)C)(Cl)Cl)N2C4=C(C=C(C=C4C)C)C)C5=C(C=C(C=C5C)C)C)C.[Cl-]
InChI	InChI=1S/C29H43N4.C10H12O.3ClH.Ru/c1-9-33(8)12-10-30(11-13-33)18-27-19-31(28-23(4)14-21(2)15-24(28)5)20-32(27)29-25(6)16-22(3)17-26(29)7;1-8(2)11-10-7-5-4-6-9(10)3;/h14-17,27H,9-13,18-19H2,1-8H3;3-8H,1-2H3;3*1H;/q+1;+2/p-3
InChI Key	BDCPOCRCZBKEIS-UHFFFAOYSA-K
Purity	95%
Appearance	Light yellow to amber to dark green powder to crystal
Complexity	1130
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Exact Mass	802.248486
Heavy Atom Count	48
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Monoisotopic Mass	802.248486
Rotatable Bond Count	8
Topological Polar Surface Area	19 Ų