3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate

C23H20ClN3O8 — CID 24845743

IUPAC3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate
SMILESCOc1ccc(-n2c(C)[n+](Cc3ccc([N+](=O)[O-])cc3)c3ccccc3c2=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H20N3O4.ClHO4/c1-16-24(15-17-7-9-19(10-8-17)26(28)29)22-6-4-3-5-21(22)23(27)25(16)18-11-13-20(30-2)14-12-18;2-1(3,4)5/h3-14H,15H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYSZJVWBUYBENKU-UHFFFAOYSA-M
MW501.88 g/mol
LogP-1.20
Rot. Bonds5

About 3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate

3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate (PubChem CID 24845743) has the molecular formula C23H20ClN3O8 and a molecular weight of 501.88 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate
PubChem CID24845743
Molecular FormulaC23H20ClN3O8
Molecular Weight501.88 g/mol
Exact Mass501.09
IUPAC Name3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate
SMILESCOc1ccc(-n2c(C)[n+](Cc3ccc([N+](=O)[O-])cc3)c3ccccc3c2=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H20N3O4.ClHO4/c1-16-24(15-17-7-9-19(10-8-17)26(28)29)22-6-4-3-5-21(22)23(27)25(16)18-11-13-20(30-2)14-12-18;2-1(3,4)5/h3-14H,15H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYSZJVWBUYBENKU-UHFFFAOYSA-M
XLogP-1.20
TPSA170.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.88
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate (CID 24845743) is 3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate is COc1ccc(-n2c(C)[n+](Cc3ccc([N+](=O)[O-])cc3)c3ccccc3c2=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate?
The InChIKey is YSZJVWBUYBENKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N3O4.ClHO4/c1-16-24(15-17-7-9-19(10-8-17)26(28)29)22-6-4-3-5-21(22)23(27)25(16)18-11-13-20(30-2)14-12-18;2-1(3,4)5/h3-14H,15H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate?
3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate has a molecular weight of 501.88 g/mol, XLogP of -1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one perchlorate is sourced from PubChem (CID 24845743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).