disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate

C43H41N7Na2O16RuS4 — CID 59991506

IUPACdisodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate
SMILESCc1ccnc(-c2cc(CCCC(=O)ON3C(=O)CCC3=O)ccn2)c1.O=S(=O)(O)Cc1ccnc(-c2cc(CSOO[O-])ccn2)c1.O=S(=O)([O-])Cc1ccnc(-c2cc(CS(=O)(=O)O)ccn2)c1.[Na+].[Na+].[Ru]
InChIInChI=1S/C19H19N3O4.2C12H12N2O6S2.2Na.Ru/c1-13-7-9-20-15(11-13)16-12-14(8-10-21-16)3-2-4-19(25)26-22-17(23)5-6-18(22)24;15-21(16,17)7-9-1-3-13-11(5-9)12-6-10(2-4-14-12)8-22(18,19)20;15-19-20-21-7-9-1-3-13-11(5-9)12-6-10(2-4-14-12)8-22(16,17)18;;;/h7-12H,2-6H2,1H3;1-6H,7-8H2,(H,15,16,17)(H,18,19,20);1-6,15H,7-8H2,(H,16,17,18);;;/q;;;2*+1;/p-2
InChIKeyTZXYVJQUMGFARO-UHFFFAOYSA-L
MW1187.15 g/mol
LogP-2.13
Rot. Bonds18

About disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate

disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate (PubChem CID 59991506) has the molecular formula C43H41N7Na2O16RuS4 and a molecular weight of 1187.15 g/mol. Its IUPAC name is disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate.

Molecular Properties

Compound Namedisodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate
PubChem CID59991506
Molecular FormulaC43H41N7Na2O16RuS4
Molecular Weight1187.15 g/mol
Exact Mass1187.03
IUPAC Namedisodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate
SMILESCc1ccnc(-c2cc(CCCC(=O)ON3C(=O)CCC3=O)ccn2)c1.O=S(=O)(O)Cc1ccnc(-c2cc(CSOO[O-])ccn2)c1.O=S(=O)([O-])Cc1ccnc(-c2cc(CS(=O)(=O)O)ccn2)c1.[Na+].[Na+].[Ru]
InChIInChI=1S/C19H19N3O4.2C12H12N2O6S2.2Na.Ru/c1-13-7-9-20-15(11-13)16-12-14(8-10-21-16)3-2-4-19(25)26-22-17(23)5-6-18(22)24;15-21(16,17)7-9-1-3-13-11(5-9)12-6-10(2-4-14-12)8-22(18,19)20;15-19-20-21-7-9-1-3-13-11(5-9)12-6-10(2-4-14-12)8-22(16,17)18;;;/h7-12H,2-6H2,1H3;1-6H,7-8H2,(H,15,16,17)(H,18,19,20);1-6,15H,7-8H2,(H,16,17,18);;;/q;;;2*+1;/p-2
InChIKeyTZXYVJQUMGFARO-UHFFFAOYSA-L
XLogP-2.13
TPSA348.48 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.15
LogP ≤ 5-2.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate with MolForge

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Related Compounds

disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-(4-methanidyl-2-pyridinyl)-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate;sulfur trioxide
CID 161419498
disodium;[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-pyridinyl]-4-pyridinyl]methanesulfonate;2-(4-methanidyl-2-pyridinyl)-4-methylpyridine;ruthenium;[2-[4-(sulfonatomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate
CID 58079219
disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-(4-methanidyl-2-pyridinyl)-4-pyridinyl]methanesulfonate;ruthenium;[2-[4-(sulfonatomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate;sulfur trioxide
CID 161419497
3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid
CID 159212817
(2,5-dioxopyrrolidin-1-yl) 3-[(4-propyl-2-pyridinyl)disulfanyl]propanoate
CID 174349677
7-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]heptanoic acid
CID 121355475
6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)
CID 158855976
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712
2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid
CID 167094539
8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate
CID 58234187
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium
CID 161299564
16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 71468135

Frequently Asked Questions

What is the IUPAC name of disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate?
The IUPAC name of disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate (CID 59991506) is disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate.
What is the SMILES notation for disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate?
The canonical SMILES for disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate is Cc1ccnc(-c2cc(CCCC(=O)ON3C(=O)CCC3=O)ccn2)c1.O=S(=O)(O)Cc1ccnc(-c2cc(CSOO[O-])ccn2)c1.O=S(=O)([O-])Cc1ccnc(-c2cc(CS(=O)(=O)O)ccn2)c1.[Na+].[Na+].[Ru].
What is the InChIKey of disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate?
The InChIKey is TZXYVJQUMGFARO-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19N3O4.2C12H12N2O6S2.2Na.Ru/c1-13-7-9-20-15(11-13)16-12-14(8-10-21-16)3-2-4-19(25)26-22-17(23)5-6-18(22)24;15-21(16,17)7-9-1-3-13-11(5-9)12-6-10(2-4-14-12)8-22(18,19)20;15-19-20-21-7-9-1-3-13-11(5-9)12-6-10(2-4-14-12)8-22(16,17)18;;;/h7-12H,2-6H2,1H3;1-6H,7-8H2,(H,15,16,17)(H,18,19,20);1-6,15H,7-8H2,(H,16,17,18);;;/q;;;2*+1;/p-2.
What are the key properties of disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate?
disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate has a molecular weight of 1187.15 g/mol, XLogP of -2.13, 18 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-[4-(oxidoperoxysulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate is sourced from PubChem (CID 59991506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).