[2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide

C39H44I2N6O10 — CID 71714610

About [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide

[2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide (PubChem CID 71714610) has the molecular formula C39H44I2N6O10 and a molecular weight of 1010.62 g/mol. Its IUPAC name is [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide.

Molecular Properties

• Compound Name: [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide
• PubChem CID: 71714610
• Molecular Formula: C39H44I2N6O10
• Molecular Weight: 1010.62 g/mol
• Exact Mass: 1010.12
• IUPAC Name: [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide
• SMILES: CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(Cn1c2nc(=O)n(CCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O.[I-].[I-]
• InChI: InChI=1S/C39H44N6O10.2HI/c1-23-19-31-32(20-24(23)2)45(21-33(53-26(4)47)36(55-28(6)49)34(54-27(5)48)22-52-25(3)46)37-35(40-31)38(50)44(39(51)41-37)14-8-13-43-17-11-30(12-18-43)29-9-15-42(7)16-10-29;;/h9-12,15-20,33-34,36H,8,13-14,21-22H2,1-7H3;2*1H/q+2;;/p-2
• InChIKey: PEHRPINYFGJGHE-UHFFFAOYSA-L
• XLogP: -4.09
• TPSA: 182.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.62
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide?

The IUPAC name of [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide (CID 71714610) is [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide.

What is the SMILES notation for [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide?

The canonical SMILES for [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(Cn1c2nc(=O)n(CCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O.[I-].[I-].

What is the InChIKey of [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide?

The InChIKey is PEHRPINYFGJGHE-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H44N6O10.2HI/c1-23-19-31-32(20-24(23)2)45(21-33(53-26(4)47)36(55-28(6)49)34(54-27(5)48)22-52-25(3)46)37-35(40-31)38(50)44(39(51)41-37)14-8-13-43-17-11-30(12-18-43)29-9-15-42(7)16-10-29;;/h9-12,15-20,33-34,36H,8,13-14,21-22H2,1-7H3;2*1H/q+2;;/p-2.

What are the key properties of [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide?

[2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide has a molecular weight of 1010.62 g/mol, XLogP of -4.09, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide is sourced from PubChem (CID 71714610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).