trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide

C28H25N8Na3O14 — CID 158836873

IUPACtrisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide
SMILESCC[O-].O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1O.O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1[O-].[Na+].[Na+].[Na+].[OH-]
InChIInChI=1S/2C13H10N4O6.C2H5O.3Na.H2O/c2*18-12-4-2-1-3-9(12)13(19)15-14-10-6-5-8(16(20)21)7-11(10)17(22)23;1-2-3;;;;/h2*1-7,14,18H,(H,15,19);2H2,1H3;;;;1H2/q;;-1;3*+1;/p-2
InChIKeyIXTCHHPKMMOQIY-UHFFFAOYSA-L
MW766.52 g/mol
LogP-6.50
Rot. Bonds10

About trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide

trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide (PubChem CID 158836873) has the molecular formula C28H25N8Na3O14 and a molecular weight of 766.52 g/mol. Its IUPAC name is trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide.

Molecular Properties

Compound Nametrisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide
PubChem CID158836873
Molecular FormulaC28H25N8Na3O14
Molecular Weight766.52 g/mol
Exact Mass766.12
IUPAC Nametrisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide
SMILESCC[O-].O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1O.O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1[O-].[Na+].[Na+].[Na+].[OH-]
InChIInChI=1S/2C13H10N4O6.C2H5O.3Na.H2O/c2*18-12-4-2-1-3-9(12)13(19)15-14-10-6-5-8(16(20)21)7-11(10)17(22)23;1-2-3;;;;/h2*1-7,14,18H,(H,15,19);2H2,1H3;;;;1H2/q;;-1;3*+1;/p-2
InChIKeyIXTCHHPKMMOQIY-UHFFFAOYSA-L
XLogP-6.50
TPSA351.17 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.52
LogP ≤ 5-6.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide
CID 5042080
N'-(2,4-dinitrophenyl)-2-phenylquinoline-4-carbohydrazide
CID 3403486
2-(2,4-dinitroanilino)-N-ethylbenzamide
CID 4949475
N'-(2,4-dinitrophenyl)-4-fluorobenzohydrazide
CID 4507199
N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide
CID 4731962
2-anilino-N'-(2,4-dinitrophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 3837233
2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid
CID 6479612
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate
CID 10925368
[2-(2,4-dinitrophenyl)hydrazinyl]phosphonic acid
CID 23421481
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide?
The IUPAC name of trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide (CID 158836873) is trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide.
What is the SMILES notation for trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide?
The canonical SMILES for trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide is CC[O-].O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1O.O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1[O-].[Na+].[Na+].[Na+].[OH-].
What is the InChIKey of trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide?
The InChIKey is IXTCHHPKMMOQIY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H10N4O6.C2H5O.3Na.H2O/c2*18-12-4-2-1-3-9(12)13(19)15-14-10-6-5-8(16(20)21)7-11(10)17(22)23;1-2-3;;;;/h2*1-7,14,18H,(H,15,19);2H2,1H3;;;;1H2/q;;-1;3*+1;/p-2.
What are the key properties of trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide?
trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide has a molecular weight of 766.52 g/mol, XLogP of -6.50, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide is sourced from PubChem (CID 158836873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).