dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane

C26H30Cl2N4O7RuS — CID 11216272

IUPACdichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(=O)OC)cn2)nc1.CS(C)=O.Cl[Ru]Cl
InChIInChI=1S/C24H24N4O6.C2H6OS.2ClH.Ru/c1-32-22(29)16-4-7-19(25-10-16)13-28(14-20-8-5-17(11-26-20)23(30)33-2)15-21-9-6-18(12-27-21)24(31)34-3;1-4(2)3;;;/h4-12H,13-15H2,1-3H3;1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyHJFXSKKNBXVVHI-UHFFFAOYSA-L
MW714.59 g/mol
LogP3.81
Rot. Bonds9

About dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane

dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane (PubChem CID 11216272) has the molecular formula C26H30Cl2N4O7RuS and a molecular weight of 714.59 g/mol. Its IUPAC name is dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane.

Molecular Properties

Compound Namedichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane
PubChem CID11216272
Molecular FormulaC26H30Cl2N4O7RuS
Molecular Weight714.59 g/mol
Exact Mass714.03
IUPAC Namedichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(=O)OC)cn2)nc1.CS(C)=O.Cl[Ru]Cl
InChIInChI=1S/C24H24N4O6.C2H6OS.2ClH.Ru/c1-32-22(29)16-4-7-19(25-10-16)13-28(14-20-8-5-17(11-26-20)23(30)33-2)15-21-9-6-18(12-27-21)24(31)34-3;1-4(2)3;;;/h4-12H,13-15H2,1-3H3;1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyHJFXSKKNBXVVHI-UHFFFAOYSA-L
XLogP3.81
TPSA137.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.59
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane with MolForge

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Related Compounds

Methyl 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24791265
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Methyl 6-(azidomethyl)nicotinate
CID 22565575
Methyl 6-(aminomethyl)pyridine-3-carboxylate hydrochloride
CID 66667743
Methyl 6-(aminomethyl)pyridine-3-carboxylate dihydrochloride
CID 69925288
Methyl 6-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)nicotinate
CID 24816895
Methyl 6-[(methylamino)methyl]pyridine-3-carboxylate dihydrochloride
CID 121553898
Manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
CID 139138046
Iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
CID 139138047

Frequently Asked Questions

What is the IUPAC name of dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane?
The IUPAC name of dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane (CID 11216272) is dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane.
What is the SMILES notation for dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane?
The canonical SMILES for dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane is COC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(=O)OC)cn2)nc1.CS(C)=O.Cl[Ru]Cl.
What is the InChIKey of dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane?
The InChIKey is HJFXSKKNBXVVHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H24N4O6.C2H6OS.2ClH.Ru/c1-32-22(29)16-4-7-19(25-10-16)13-28(14-20-8-5-17(11-26-20)23(30)33-2)15-21-9-6-18(12-27-21)24(31)34-3;1-4(2)3;;;/h4-12H,13-15H2,1-3H3;1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane?
dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane has a molecular weight of 714.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane is sourced from PubChem (CID 11216272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).