3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide

C28H34BrN5O2 — CID 110176355

About 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide (PubChem CID 110176355) has the molecular formula C28H34BrN5O2 and a molecular weight of 552.52 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide.

Molecular Properties

• Compound Name: 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide
• PubChem CID: 110176355
• Molecular Formula: C28H34BrN5O2
• Molecular Weight: 552.52 g/mol
• Exact Mass: 551.19
• IUPAC Name: 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide
• SMILES: CC(Cc1ccccc1)[NH+](C/C=C/c1ccccc1)CCCn1cnc2c1c(=O)n(C)c(=O)n2C.[Br-]
• InChI: InChI=1S/C28H33N5O2.BrH/c1-22(20-24-14-8-5-9-15-24)32(17-10-16-23-12-6-4-7-13-23)18-11-19-33-21-29-26-25(33)27(34)31(3)28(35)30(26)2;/h4-10,12-16,21-22H,11,17-20H2,1-3H3;1H/b16-10+
• InChIKey: OYPXYPDRZOTVBF-QFHYWFJHSA-N
• XLogP: -0.94
• TPSA: 66.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide?

The IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide (CID 110176355) is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide.

What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide?

The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide is CC(Cc1ccccc1)[NH+](C/C=C/c1ccccc1)CCCn1cnc2c1c(=O)n(C)c(=O)n2C.[Br-].

What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide?

The InChIKey is OYPXYPDRZOTVBF-QFHYWFJHSA-N. The full InChI is InChI=1S/C28H33N5O2.BrH/c1-22(20-24-14-8-5-9-15-24)32(17-10-16-23-12-6-4-7-13-23)18-11-19-33-21-29-26-25(33)27(34)31(3)28(35)30(26)2;/h4-10,12-16,21-22H,11,17-20H2,1-3H3;1H/b16-10+;.

What are the key properties of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide?

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide has a molecular weight of 552.52 g/mol, XLogP of -0.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide is sourced from PubChem (CID 110176355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).