5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate

C30H28N4O5 — CID 56930943

About 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate

5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate (PubChem CID 56930943) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate.

Molecular Properties

• Compound Name: 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate
• PubChem CID: 56930943
• Molecular Formula: C30H28N4O5
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.21
• IUPAC Name: 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate
• SMILES: CCOC(=O)C(C(c1ccc(C)cc1)c1c([O-])[nH]c(=O)[nH]c1=O)n1c[n+](Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C30H28N4O5/c1-3-39-29(37)26(24(21-15-13-19(2)14-16-21)25-27(35)31-30(38)32-28(25)36)34-18-33(17-20-9-5-4-6-10-20)22-11-7-8-12-23(22)34/h4-16,18,24,26H,3,17H2,1-2H3,(H2-,31,32,35,36,38)
• InChIKey: VUGCRHHBOZNVSH-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 123.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate?

The IUPAC name of 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate (CID 56930943) is 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate.

What is the SMILES notation for 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate?

The canonical SMILES for 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate is CCOC(=O)C(C(c1ccc(C)cc1)c1c([O-])[nH]c(=O)[nH]c1=O)n1c[n+](Cc2ccccc2)c2ccccc21.

What is the InChIKey of 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate?

The InChIKey is VUGCRHHBOZNVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-3-39-29(37)26(24(21-15-13-19(2)14-16-21)25-27(35)31-30(38)32-28(25)36)34-18-33(17-20-9-5-4-6-10-20)22-11-7-8-12-23(22)34/h4-16,18,24,26H,3,17H2,1-2H3,(H2-,31,32,35,36,38).

What are the key properties of 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate?

5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate has a molecular weight of 524.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate is sourced from PubChem (CID 56930943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).