5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

C35H30N4O4 — CID 56930664

IUPAC5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCn1c([O-])c(C(c2ccccc2)C(C(=O)c2ccccc2)n2c[n+](Cc3ccccc3)c3ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C35H30N4O4/c1-36-33(41)30(34(42)37(2)35(36)43)29(25-16-8-4-9-17-25)31(32(40)26-18-10-5-11-19-26)39-23-38(22-24-14-6-3-7-15-24)27-20-12-13-21-28(27)39/h3-21,23,29,31H,22H2,1-2H3
InChIKeySFQFLLQZWWNXLK-UHFFFAOYSA-N
MW570.65 g/mol
LogP3.70
Rot. Bonds8

About 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (PubChem CID 56930664) has the molecular formula C35H30N4O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
PubChem CID56930664
Molecular FormulaC35H30N4O4
Molecular Weight570.65 g/mol
Exact Mass570.23
IUPAC Name5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCn1c([O-])c(C(c2ccccc2)C(C(=O)c2ccccc2)n2c[n+](Cc3ccccc3)c3ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C35H30N4O4/c1-36-33(41)30(34(42)37(2)35(36)43)29(25-16-8-4-9-17-25)31(32(40)26-18-10-5-11-19-26)39-23-38(22-24-14-6-3-7-15-24)27-20-12-13-21-28(27)39/h3-21,23,29,31H,22H2,1-2H3
InChIKeySFQFLLQZWWNXLK-UHFFFAOYSA-N
XLogP3.70
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (CID 56930664) is 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is Cn1c([O-])c(C(c2ccccc2)C(C(=O)c2ccccc2)n2c[n+](Cc3ccccc3)c3ccccc32)c(=O)n(C)c1=O.
What is the InChIKey of 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The InChIKey is SFQFLLQZWWNXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O4/c1-36-33(41)30(34(42)37(2)35(36)43)29(25-16-8-4-9-17-25)31(32(40)26-18-10-5-11-19-26)39-23-38(22-24-14-6-3-7-15-24)27-20-12-13-21-28(27)39/h3-21,23,29,31H,22H2,1-2H3.
What are the key properties of 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate has a molecular weight of 570.65 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-oxo-1,3-diphenylpropyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 56930664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).