[8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

C31H36BrN5O5 — CID 110180933

About [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

[8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 110180933) has the molecular formula C31H36BrN5O5 and a molecular weight of 638.56 g/mol. Its IUPAC name is [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

• Compound Name: [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• PubChem CID: 110180933
• Molecular Formula: C31H36BrN5O5
• Molecular Weight: 638.56 g/mol
• Exact Mass: 637.19
• IUPAC Name: [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• SMILES: Cn1c(=O)c2c(ncn2CC[N+]2(C)C3CCC2CC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)n(C)c1=O.[Br-]
• InChI: InChI=1S/C31H36N5O5.BrH/c1-33-27-26(28(37)34(2)30(33)39)35(20-32-27)16-17-36(3)23-14-15-24(36)19-25(18-23)41-29(38)31(40,21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,20,23-25,40H,14-19H2,1-3H3;1H/q+1;/p-1
• InChIKey: KWGKJVARBZJKCW-UHFFFAOYSA-M
• XLogP: -0.94
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.56
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The IUPAC name of [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 110180933) is [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

What is the SMILES notation for [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The canonical SMILES for [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is Cn1c(=O)c2c(ncn2CC[N+]2(C)C3CCC2CC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)n(C)c1=O.[Br-].

What is the InChIKey of [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The InChIKey is KWGKJVARBZJKCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H36N5O5.BrH/c1-33-27-26(28(37)34(2)30(33)39)35(20-32-27)16-17-36(3)23-14-15-24(36)19-25(18-23)41-29(38)31(40,21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,20,23-25,40H,14-19H2,1-3H3;1H/q+1;/p-1.

What are the key properties of [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

[8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 638.56 g/mol, XLogP of -0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 110180933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).