potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide

C58H79KN4O22S2 — CID 158041568

IUPACpotassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide
SMILESC.C.CCO.COc1cc(C(C)C)c(O)cc1[N+](=O)[O-].COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-].COc1ccc(O)c(C(C)C)c1[N+](=O)[O-].COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1[N+](=O)[O-].[K+].[OH-]
InChIInChI=1S/2C17H19NO6S.2C10H13NO4.C2H6O.2CH4.K.H2O/c1-11(2)14-9-17(23-4)15(18(19)20)10-16(14)24-25(21,22)13-7-5-12(3)6-8-13;1-11(2)16-14(9-10-15(23-4)17(16)18(19)20)24-25(21,22)13-7-5-12(3)6-8-13;1-6(2)7-4-10(15-3)8(11(13)14)5-9(7)12;1-6(2)9-7(12)4-5-8(15-3)10(9)11(13)14;1-2-3;;;;/h2*5-11H,1-4H3;2*4-6,12H,1-3H3;3H,2H2,1H3;2*1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyFIKKTJQKVOPBOR-UHFFFAOYSA-M
MW1287.51 g/mol
LogP10.57
Rot. Bonds18

About potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide

potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide (PubChem CID 158041568) has the molecular formula C58H79KN4O22S2 and a molecular weight of 1287.51 g/mol. Its IUPAC name is potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide.

Molecular Properties

Compound Namepotassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide
PubChem CID158041568
Molecular FormulaC58H79KN4O22S2
Molecular Weight1287.51 g/mol
Exact Mass1286.43
IUPAC Namepotassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide
SMILESC.C.CCO.COc1cc(C(C)C)c(O)cc1[N+](=O)[O-].COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-].COc1ccc(O)c(C(C)C)c1[N+](=O)[O-].COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1[N+](=O)[O-].[K+].[OH-]
InChIInChI=1S/2C17H19NO6S.2C10H13NO4.C2H6O.2CH4.K.H2O/c1-11(2)14-9-17(23-4)15(18(19)20)10-16(14)24-25(21,22)13-7-5-12(3)6-8-13;1-11(2)16-14(9-10-15(23-4)17(16)18(19)20)24-25(21,22)13-7-5-12(3)6-8-13;1-6(2)7-4-10(15-3)8(11(13)14)5-9(7)12;1-6(2)9-7(12)4-5-8(15-3)10(9)11(13)14;1-2-3;;;;/h2*5-11H,1-4H3;2*4-6,12H,1-3H3;3H,2H2,1H3;2*1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyFIKKTJQKVOPBOR-UHFFFAOYSA-M
XLogP10.57
TPSA386.91 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.51
LogP ≤ 510.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 159042953
(5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate
CID 157179404
(4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 10735666
[5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 101496531
(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate
CID 26528430
(5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate
CID 161258552
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
5-ethylsulfonyl-4-methoxy-2-propan-2-ylphenol
CID 139270330
2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile
CID 59598723
5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200
2-methoxy-4-[(1S)-1-(4-methylphenyl)sulfonylethyl]phenol
CID 92524489
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295

Frequently Asked Questions

What is the IUPAC name of potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide?
The IUPAC name of potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide (CID 158041568) is potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide.
What is the SMILES notation for potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide?
The canonical SMILES for potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide is C.C.CCO.COc1cc(C(C)C)c(O)cc1[N+](=O)[O-].COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-].COc1ccc(O)c(C(C)C)c1[N+](=O)[O-].COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1[N+](=O)[O-].[K+].[OH-].
What is the InChIKey of potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide?
The InChIKey is FIKKTJQKVOPBOR-UHFFFAOYSA-M. The full InChI is InChI=1S/2C17H19NO6S.2C10H13NO4.C2H6O.2CH4.K.H2O/c1-11(2)14-9-17(23-4)15(18(19)20)10-16(14)24-25(21,22)13-7-5-12(3)6-8-13;1-11(2)16-14(9-10-15(23-4)17(16)18(19)20)24-25(21,22)13-7-5-12(3)6-8-13;1-6(2)7-4-10(15-3)8(11(13)14)5-9(7)12;1-6(2)9-7(12)4-5-8(15-3)10(9)11(13)14;1-2-3;;;;/h2*5-11H,1-4H3;2*4-6,12H,1-3H3;3H,2H2,1H3;2*1H4;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide?
potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide has a molecular weight of 1287.51 g/mol, XLogP of 10.57, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide is sourced from PubChem (CID 158041568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).