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

C43H41N7Na2O16RuS4 — CID 161419498

About 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

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 (PubChem CID 161419498) 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-methanidyl-2-pyridinyl)-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161419498
• Molecular Formula: C43H41N7Na2O16RuS4
• Molecular Weight: 1187.15 g/mol
• Exact Mass: 1187.03
• IUPAC Name: 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
• SMILES: Cc1ccnc(-c2cc(CCCC(=O)ON3C(=O)CCC3=O)ccn2)c1.O=S(=O)([O-])Cc1ccnc(-c2cc(CS(=O)(=O)O)ccn2)c1.O=S(=O)=O.[CH2-]c1ccnc(-c2cc(CS(=O)(=O)O)ccn2)c1.[Na+].[Na+].[Ru]
• InChI: InChI=1S/C19H19N3O4.C12H12N2O6S2.C12H11N2O3S.2Na.O3S.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;1-9-2-4-13-11(6-9)12-7-10(3-5-14-12)8-18(15,16)17;;;1-4(2)3;/h7-12H,2-6H2,1H3;1-6H,7-8H2,(H,15,16,17)(H,18,19,20);2-7H,1,8H2,(H,15,16,17);;;;/q;;-1;2*+1;;/p-1
• InChIKey: SPMDWGUBFLVSQQ-UHFFFAOYSA-M
• XLogP: -2.33
• TPSA: 358.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.15
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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-methanidyl-2-pyridinyl)-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate;sulfur trioxide?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccnc(-c2cc(CCCC(=O)ON3C(=O)CCC3=O)ccn2)c1.O=S(=O)([O-])Cc1ccnc(-c2cc(CS(=O)(=O)O)ccn2)c1.O=S(=O)=O.[CH2-]c1ccnc(-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-methanidyl-2-pyridinyl)-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate;sulfur trioxide?

The InChIKey is SPMDWGUBFLVSQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N3O4.C12H12N2O6S2.C12H11N2O3S.2Na.O3S.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;1-9-2-4-13-11(6-9)12-7-10(3-5-14-12)8-18(15,16)17;;;1-4(2)3;/h7-12H,2-6H2,1H3;1-6H,7-8H2,(H,15,16,17)(H,18,19,20);2-7H,1,8H2,(H,15,16,17);;;;/q;;-1;2*+1;;/p-1.

What are the key properties of 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?

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 has a molecular weight of 1187.15 g/mol, XLogP of -2.33, 14 rotatable bonds, 2 hydrogen bond donors, and 20 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-methanidyl-2-pyridinyl)-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate;sulfur trioxide is sourced from PubChem (CID 161419498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).