3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride

C22H18BrClN4O2 — CID 155540898

IUPAC3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride
SMILESC[n+]1ccn(C(Cn2cnc3ccccc3c2=O)c2cc3cc(Br)ccc3o2)c1.[Cl-]
InChIInChI=1S/C22H18BrN4O2.ClH/c1-25-8-9-26(14-25)19(21-11-15-10-16(23)6-7-20(15)29-21)12-27-13-24-18-5-3-2-4-17(18)22(27)28;/h2-11,13-14,19H,12H2,1H3;1H/q+1;/p-1
InChIKeyHHDTWANNIUEASN-UHFFFAOYSA-M
MW485.77 g/mol
LogP0.82
Rot. Bonds4

About 3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride

3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride (PubChem CID 155540898) has the molecular formula C22H18BrClN4O2 and a molecular weight of 485.77 g/mol. Its IUPAC name is 3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride.

Molecular Properties

Compound Name3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride
PubChem CID155540898
Molecular FormulaC22H18BrClN4O2
Molecular Weight485.77 g/mol
Exact Mass484.03
IUPAC Name3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride
SMILESC[n+]1ccn(C(Cn2cnc3ccccc3c2=O)c2cc3cc(Br)ccc3o2)c1.[Cl-]
InChIInChI=1S/C22H18BrN4O2.ClH/c1-25-8-9-26(14-25)19(21-11-15-10-16(23)6-7-20(15)29-21)12-27-13-24-18-5-3-2-4-17(18)22(27)28;/h2-11,13-14,19H,12H2,1H3;1H/q+1;/p-1
InChIKeyHHDTWANNIUEASN-UHFFFAOYSA-M
XLogP0.82
TPSA56.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.77
LogP ≤ 50.82
H-Bond Donors ≤ 50
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 3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride?
The IUPAC name of 3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride (CID 155540898) is 3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride.
What is the SMILES notation for 3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride?
The canonical SMILES for 3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride is C[n+]1ccn(C(Cn2cnc3ccccc3c2=O)c2cc3cc(Br)ccc3o2)c1.[Cl-].
What is the InChIKey of 3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride?
The InChIKey is HHDTWANNIUEASN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18BrN4O2.ClH/c1-25-8-9-26(14-25)19(21-11-15-10-16(23)6-7-20(15)29-21)12-27-13-24-18-5-3-2-4-17(18)22(27)28;/h2-11,13-14,19H,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride?
3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride has a molecular weight of 485.77 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride is sourced from PubChem (CID 155540898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).