4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide

C27H24N3O4+ — CID 171905046

IUPAC4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide
SMILESCOc1ccc(-c2c(C(=O)Nc3ccccc3)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C27H23N3O4/c1-18-23(27(31)28-21-12-8-5-9-13-21)24(19-14-16-22(34-3)17-15-19)26(30(32)33)25(29(18)2)20-10-6-4-7-11-20/h4-17H,1-3H3/p+1
InChIKeyZSBZPOIXDBCUFT-UHFFFAOYSA-O
MW454.51 g/mol
LogP5.32
Rot. Bonds6

About 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide

4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide (PubChem CID 171905046) has the molecular formula C27H24N3O4+ and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide
PubChem CID171905046
Molecular FormulaC27H24N3O4+
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide
SMILESCOc1ccc(-c2c(C(=O)Nc3ccccc3)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C27H23N3O4/c1-18-23(27(31)28-21-12-8-5-9-13-21)24(19-14-16-22(34-3)17-15-19)26(30(32)33)25(29(18)2)20-10-6-4-7-11-20/h4-17H,1-3H3/p+1
InChIKeyZSBZPOIXDBCUFT-UHFFFAOYSA-O
XLogP5.32
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate
CID 171905028
(4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone
CID 171905041
[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone
CID 171905058
4-(4-methoxyphenyl)-2-methyl-5-nitro-N,6-diphenylpyridine-3-carboxamide
CID 171904998
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-carbonitrile
CID 171904977
(4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone
CID 171905001
N-(4-methoxyphenyl)-2-methyl-6-nitrobenzamide
CID 18174615
2-(4-methoxyphenyl)-3-methyl-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 3479572
(4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone
CID 171905005
N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4917485
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide?
The IUPAC name of 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide (CID 171905046) is 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide is COc1ccc(-c2c(C(=O)Nc3ccccc3)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide?
The InChIKey is ZSBZPOIXDBCUFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23N3O4/c1-18-23(27(31)28-21-12-8-5-9-13-21)24(19-14-16-22(34-3)17-15-19)26(30(32)33)25(29(18)2)20-10-6-4-7-11-20/h4-17H,1-3H3/p+1.
What are the key properties of 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide?
4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 171905046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).