4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline

C22H18N6O4+2 — CID 144970218

IUPAC4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline
SMILESNc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([N+](=O)[O-])cc4N)cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17N6O4/c23-17-1-3-21(22(13-17)28(31)32)26-11-7-16(8-12-26)15-5-9-25(10-6-15)20-4-2-18(27(29)30)14-19(20)24/h1-14,24H,23H2/q+1/p+1
InChIKeyOXZQZISQKVLUTH-UHFFFAOYSA-O
MW430.42 g/mol
LogP2.89
Rot. Bonds5

About 4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline

4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline (PubChem CID 144970218) has the molecular formula C22H18N6O4+2 and a molecular weight of 430.42 g/mol. Its IUPAC name is 4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline.

Molecular Properties

Compound Name4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline
PubChem CID144970218
Molecular FormulaC22H18N6O4+2
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Name4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline
SMILESNc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([N+](=O)[O-])cc4N)cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17N6O4/c23-17-1-3-21(22(13-17)28(31)32)26-11-7-16(8-12-26)15-5-9-25(10-6-15)20-4-2-18(27(29)30)14-19(20)24/h1-14,24H,23H2/q+1/p+1
InChIKeyOXZQZISQKVLUTH-UHFFFAOYSA-O
XLogP2.89
TPSA146.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2,4-dinitrophenyl)-4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium;quinolin-6-amine;6-[4-(1-quinolin-6-ylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]quinoline;tetrachloride
CID 159538178
4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
CID 158426643
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
1-(2,4-dinitrophenyl)pyridin-1-ium-4-carboxamide;hydrochloride
CID 86761100
1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride
CID 158104379
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
CID 11058408
1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide
CID 139216729
2,4-dinitroaniline;sulfuric acid
CID 174852217
[1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane
CID 172749236
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
(4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone
CID 4915822
6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one
CID 86293751

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline?
The IUPAC name of 4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline (CID 144970218) is 4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline.
What is the SMILES notation for 4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline?
The canonical SMILES for 4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline is Nc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([N+](=O)[O-])cc4N)cc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline?
The InChIKey is OXZQZISQKVLUTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N6O4/c23-17-1-3-21(22(13-17)28(31)32)26-11-7-16(8-12-26)15-5-9-25(10-6-15)20-4-2-18(27(29)30)14-19(20)24/h1-14,24H,23H2/q+1/p+1.
What are the key properties of 4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline?
4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline has a molecular weight of 430.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline is sourced from PubChem (CID 144970218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).