cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate

C24H23ClN2O8 — CID 171905015

About cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate

cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate (PubChem CID 171905015) has the molecular formula C24H23ClN2O8 and a molecular weight of 502.91 g/mol. Its IUPAC name is cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate.

Molecular Properties

• Compound Name: cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate
• PubChem CID: 171905015
• Molecular Formula: C24H23ClN2O8
• Molecular Weight: 502.91 g/mol
• Exact Mass: 502.11
• IUPAC Name: cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate
• SMILES: COc1ccc(-c2c(C(=O)C3CC3)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C24H23N2O4.ClHO4/c1-15-20(24(27)18-9-10-18)21(16-11-13-19(30-3)14-12-16)23(26(28)29)22(25(15)2)17-7-5-4-6-8-17;2-1(3,4)5/h4-8,11-14,18H,9-10H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: UYCYVSGPZZBRDB-UHFFFAOYSA-M
• XLogP: -0.09
• TPSA: 165.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.91
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate?

The IUPAC name of cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate (CID 171905015) is cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate.

What is the SMILES notation for cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate?

The canonical SMILES for cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate is COc1ccc(-c2c(C(=O)C3CC3)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate?

The InChIKey is UYCYVSGPZZBRDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N2O4.ClHO4/c1-15-20(24(27)18-9-10-18)21(16-11-13-19(30-3)14-12-16)23(26(28)29)22(25(15)2)17-7-5-4-6-8-17;2-1(3,4)5/h4-8,11-14,18H,9-10H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate?

cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate has a molecular weight of 502.91 g/mol, XLogP of -0.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate is sourced from PubChem (CID 171905015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).