[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate

C34H22N6O14S2+2 — CID 90815967

IUPAC[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(-c2cccc[n+]2OS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)O[n+]4ccccc4-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C34H22N6O14S2/c41-37(42)25-11-17-29(33(21-25)39(45)46)31-5-1-3-19-35(31)53-55(49,50)27-13-7-23(8-14-27)24-9-15-28(16-10-24)56(51,52)54-36-20-4-2-6-32(36)30-18-12-26(38(43)44)22-34(30)40(47)48/h1-22H/q+2
InChIKeyFLBQKFOJCKSXGL-UHFFFAOYSA-N
MW802.71 g/mol
LogP4.53
Rot. Bonds13

About [2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate

[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate (PubChem CID 90815967) has the molecular formula C34H22N6O14S2+2 and a molecular weight of 802.71 g/mol. Its IUPAC name is [2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate.

Molecular Properties

Compound Name[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate
PubChem CID90815967
Molecular FormulaC34H22N6O14S2+2
Molecular Weight802.71 g/mol
Exact Mass802.06
IUPAC Name[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(-c2cccc[n+]2OS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)O[n+]4ccccc4-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C34H22N6O14S2/c41-37(42)25-11-17-29(33(21-25)39(45)46)31-5-1-3-19-35(31)53-55(49,50)27-13-7-23(8-14-27)24-9-15-28(16-10-24)56(51,52)54-36-20-4-2-6-32(36)30-18-12-26(38(43)44)22-34(30)40(47)48/h1-22H/q+2
InChIKeyFLBQKFOJCKSXGL-UHFFFAOYSA-N
XLogP4.53
TPSA267.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.71
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

pyridin-1-ium-1-yl 4-nitrobenzenesulfonate
CID 57091334
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
1-[2-[2-(2,4-dinitrophenyl)phenoxy]phenyl]-2,4-dinitrobenzene
CID 139793344
4-nitro-2-(5-nitro-2-phenylphenyl)sulfonyl-1-phenylbenzene
CID 141390803
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
1-(3-bromophenyl)-2,4-dinitrobenzene
CID 174514177
5-nitro-2-phenylbenzenesulfonyl chloride
CID 87546258
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
CID 11058408
iodo 2,4-dinitrobenzenesulfonate
CID 141193318
1-(2-nitro-4-phenylphenyl)-4-phenylnaphthalene
CID 90215701
2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid
CID 174452895

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate?
The IUPAC name of [2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate (CID 90815967) is [2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate.
What is the SMILES notation for [2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate?
The canonical SMILES for [2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate is O=[N+]([O-])c1ccc(-c2cccc[n+]2OS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)O[n+]4ccccc4-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate?
The InChIKey is FLBQKFOJCKSXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N6O14S2/c41-37(42)25-11-17-29(33(21-25)39(45)46)31-5-1-3-19-35(31)53-55(49,50)27-13-7-23(8-14-27)24-9-15-28(16-10-24)56(51,52)54-36-20-4-2-6-32(36)30-18-12-26(38(43)44)22-34(30)40(47)48/h1-22H/q+2.
What are the key properties of [2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate?
[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate has a molecular weight of 802.71 g/mol, XLogP of 4.53, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate is sourced from PubChem (CID 90815967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).