methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate

C26H32ClF6N4O8PRuS — CID 139180242

IUPACmethyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(=O)OC)cn2)nc1.CS(C)=O.F[P-](F)(F)(F)(F)F.O.[Cl-].[Ru+2]
InChIInChI=1S/C24H24N4O6.C2H6OS.ClH.F6P.H2O.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;;1-7(2,3,4,5)6;;/h4-12H,13-15H2,1-3H3;1-2H3;1H;;1H2;/q;;;-1;;+2/p-1
InChIKeyDSQQBWYYEOQIBE-UHFFFAOYSA-M
MW842.11 g/mol
LogP1.99
Rot. Bonds9

About methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate

methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate (PubChem CID 139180242) has the molecular formula C26H32ClF6N4O8PRuS and a molecular weight of 842.11 g/mol. Its IUPAC name is methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate.

Molecular Properties

Compound Namemethyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate
PubChem CID139180242
Molecular FormulaC26H32ClF6N4O8PRuS
Molecular Weight842.11 g/mol
Exact Mass842.03
IUPAC Namemethyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(=O)OC)cn2)nc1.CS(C)=O.F[P-](F)(F)(F)(F)F.O.[Cl-].[Ru+2]
InChIInChI=1S/C24H24N4O6.C2H6OS.ClH.F6P.H2O.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;;1-7(2,3,4,5)6;;/h4-12H,13-15H2,1-3H3;1-2H3;1H;;1H2;/q;;;-1;;+2/p-1
InChIKeyDSQQBWYYEOQIBE-UHFFFAOYSA-M
XLogP1.99
TPSA169.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.11
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
Chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane
CID 134992369
Chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate
CID 139138045
Bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate
CID 139138049
6-[[4-[(5-Carboxy-2-pyridinyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-3-carboxylic acid;iron(5+);chloride;tetrafluoroborate;hydrate
CID 168348367
Methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate
CID 22961773
manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid
CID 155766838
2-[Bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+)
CID 167335531
Dichlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane
CID 11216272

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate?
The IUPAC name of methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate (CID 139180242) is methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate.
What is the SMILES notation for methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate?
The canonical SMILES for methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate is COC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(=O)OC)cn2)nc1.CS(C)=O.F[P-](F)(F)(F)(F)F.O.[Cl-].[Ru+2].
What is the InChIKey of methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate?
The InChIKey is DSQQBWYYEOQIBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N4O6.C2H6OS.ClH.F6P.H2O.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;;1-7(2,3,4,5)6;;/h4-12H,13-15H2,1-3H3;1-2H3;1H;;1H2;/q;;;-1;;+2/p-1.
What are the key properties of methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate?
methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate has a molecular weight of 842.11 g/mol, XLogP of 1.99, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate is sourced from PubChem (CID 139180242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).