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

C34H28N4O4 — CID 56930522

IUPAC5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate
SMILESCc1ccc(C(c2c([O-])[nH]c(=O)[nH]c2=O)C(C(=O)c2ccccc2)n2c[n+](Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C34H28N4O4/c1-22-16-18-24(19-17-22)28(29-32(40)35-34(42)36-33(29)41)30(31(39)25-12-6-3-7-13-25)38-21-37(20-23-10-4-2-5-11-23)26-14-8-9-15-27(26)38/h2-19,21,28,30H,20H2,1H3,(H2-,35,36,40,41,42)
InChIKeyBLGADRIDBJTOBP-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.99
Rot. Bonds8

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

5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate (PubChem CID 56930522) has the molecular formula C34H28N4O4 and a molecular weight of 556.62 g/mol. Its IUPAC name is 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate.

Molecular Properties

Compound Name5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate
PubChem CID56930522
Molecular FormulaC34H28N4O4
Molecular Weight556.62 g/mol
Exact Mass556.21
IUPAC Name5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate
SMILESCc1ccc(C(c2c([O-])[nH]c(=O)[nH]c2=O)C(C(=O)c2ccccc2)n2c[n+](Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C34H28N4O4/c1-22-16-18-24(19-17-22)28(29-32(40)35-34(42)36-33(29)41)30(31(39)25-12-6-3-7-13-25)38-21-37(20-23-10-4-2-5-11-23)26-14-8-9-15-27(26)38/h2-19,21,28,30H,20H2,1H3,(H2-,35,36,40,41,42)
InChIKeyBLGADRIDBJTOBP-UHFFFAOYSA-N
XLogP3.99
TPSA114.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate?
The IUPAC name of 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate (CID 56930522) is 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate.
What is the SMILES notation for 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate?
The canonical SMILES for 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate is Cc1ccc(C(c2c([O-])[nH]c(=O)[nH]c2=O)C(C(=O)c2ccccc2)n2c[n+](Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate?
The InChIKey is BLGADRIDBJTOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O4/c1-22-16-18-24(19-17-22)28(29-32(40)35-34(42)36-33(29)41)30(31(39)25-12-6-3-7-13-25)38-21-37(20-23-10-4-2-5-11-23)26-14-8-9-15-27(26)38/h2-19,21,28,30H,20H2,1H3,(H2-,35,36,40,41,42).
What are the key properties of 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate?
5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate has a molecular weight of 556.62 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]-2,4-dioxo-1H-pyrimidin-6-olate is sourced from PubChem (CID 56930522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).