1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate

C26H22ClN3O7 — CID 171905028

IUPAC1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate
SMILESCc1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c([N+](=O)[O-])c(-c2ccccc2)[n+]1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H21N3O3.ClHO4/c1-18-22(26(30)27-21-16-10-5-11-17-21)23(19-12-6-3-7-13-19)25(29(31)32)24(28(18)2)20-14-8-4-9-15-20;2-1(3,4)5/h3-17H,1-2H3;(H,2,3,4,5)
InChIKeyALXADGMIESOJQR-UHFFFAOYSA-N
MW523.93 g/mol
LogP0.56
Rot. Bonds5

About 1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate

1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate (PubChem CID 171905028) has the molecular formula C26H22ClN3O7 and a molecular weight of 523.93 g/mol. Its IUPAC name is 1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate.

Molecular Properties

Compound Name1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate
PubChem CID171905028
Molecular FormulaC26H22ClN3O7
Molecular Weight523.93 g/mol
Exact Mass523.11
IUPAC Name1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate
SMILESCc1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c([N+](=O)[O-])c(-c2ccccc2)[n+]1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H21N3O3.ClHO4/c1-18-22(26(30)27-21-16-10-5-11-17-21)23(19-12-6-3-7-13-19)25(29(31)32)24(28(18)2)20-14-8-4-9-15-20;2-1(3,4)5/h3-17H,1-2H3;(H,2,3,4,5)
InChIKeyALXADGMIESOJQR-UHFFFAOYSA-N
XLogP0.56
TPSA168.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.93
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide
CID 171905046
cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate
CID 171905015
[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone
CID 171905058
(4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone
CID 171905041
4-(4-methoxyphenyl)-2-methyl-5-nitro-N,6-diphenylpyridine-3-carboxamide
CID 171904998
4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile
CID 171904977
2,3,4,5,6-pentamethyl-N-phenylbenzamide
CID 60629319
2,3-dinitro-N-phenylbenzamide
CID 18931494
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
5-methyl-2-(4-methylphenyl)-N-phenylbenzamide
CID 173213744
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
2,4,6-trichloro-N-phenylbenzamide
CID 68933625

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate?
The IUPAC name of 1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate (CID 171905028) is 1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate.
What is the SMILES notation for 1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate?
The canonical SMILES for 1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate is Cc1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c([N+](=O)[O-])c(-c2ccccc2)[n+]1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate?
The InChIKey is ALXADGMIESOJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3.ClHO4/c1-18-22(26(30)27-21-16-10-5-11-17-21)23(19-12-6-3-7-13-19)25(29(31)32)24(28(18)2)20-14-8-4-9-15-20;2-1(3,4)5/h3-17H,1-2H3;(H,2,3,4,5).
What are the key properties of 1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate?
1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate has a molecular weight of 523.93 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate is sourced from PubChem (CID 171905028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).