dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride

C36H56Cl2K2N4O10 — CID 158011821

IUPACdipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride
SMILESCO.COC(OC)C(=O)C1CCCCC1=O.COC(OC)c1nn(Cc2ccccc2)c2c1CCCC2.Cl.Cl.NNCc1ccccc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C17H22N2O2.C10H16O4.C7H10N2.CH2O3.CH4O.2ClH.2K.H/c1-20-17(21-2)16-14-10-6-7-11-15(14)19(18-16)12-13-8-4-3-5-9-13;1-13-10(14-2)9(12)7-5-3-4-6-8(7)11;8-9-6-7-4-2-1-3-5-7;2-1-4-3;1-2;;;;;/h3-5,8-9,17H,6-7,10-12H2,1-2H3;7,10H,3-6H2,1-2H3;1-5,9H,6,8H2;1,3H;2H,1H3;2*1H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeySVZZGUQHAJSCEM-UHFFFAOYSA-M
MW853.96 g/mol
LogP-2.31
Rot. Bonds12

About dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride

dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride (PubChem CID 158011821) has the molecular formula C36H56Cl2K2N4O10 and a molecular weight of 853.96 g/mol. Its IUPAC name is dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride.

Molecular Properties

Compound Namedipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride
PubChem CID158011821
Molecular FormulaC36H56Cl2K2N4O10
Molecular Weight853.96 g/mol
Exact Mass852.26
IUPAC Namedipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride
SMILESCO.COC(OC)C(=O)C1CCCCC1=O.COC(OC)c1nn(Cc2ccccc2)c2c1CCCC2.Cl.Cl.NNCc1ccccc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C17H22N2O2.C10H16O4.C7H10N2.CH2O3.CH4O.2ClH.2K.H/c1-20-17(21-2)16-14-10-6-7-11-15(14)19(18-16)12-13-8-4-3-5-9-13;1-13-10(14-2)9(12)7-5-3-4-6-8(7)11;8-9-6-7-4-2-1-3-5-7;2-1-4-3;1-2;;;;;/h3-5,8-9,17H,6-7,10-12H2,1-2H3;7,10H,3-6H2,1-2H3;1-5,9H,6,8H2;1,3H;2H,1H3;2*1H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeySVZZGUQHAJSCEM-UHFFFAOYSA-M
XLogP-2.31
TPSA196.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.96
LogP ≤ 5-2.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride with MolForge

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Related Compounds

1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane
CID 143116778
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
1-benzyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 58713629
1-benzyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 143116638
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
1-benzyl-3-[(E)-prop-1-enyl]-4,5,6,7-tetrahydroindazole
CID 143116710
methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 59836320
1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate
CID 12933219
2-benzoylcyclotridecan-1-one
CID 101422484
4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid
CID 100963446
[(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate
CID 66647637

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride?
The IUPAC name of dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride (CID 158011821) is dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride.
What is the SMILES notation for dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride?
The canonical SMILES for dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride is CO.COC(OC)C(=O)C1CCCCC1=O.COC(OC)c1nn(Cc2ccccc2)c2c1CCCC2.Cl.Cl.NNCc1ccccc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride?
The InChIKey is SVZZGUQHAJSCEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N2O2.C10H16O4.C7H10N2.CH2O3.CH4O.2ClH.2K.H/c1-20-17(21-2)16-14-10-6-7-11-15(14)19(18-16)12-13-8-4-3-5-9-13;1-13-10(14-2)9(12)7-5-3-4-6-8(7)11;8-9-6-7-4-2-1-3-5-7;2-1-4-3;1-2;;;;;/h3-5,8-9,17H,6-7,10-12H2,1-2H3;7,10H,3-6H2,1-2H3;1-5,9H,6,8H2;1,3H;2H,1H3;2*1H;;;/q;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride?
dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride has a molecular weight of 853.96 g/mol, XLogP of -2.31, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride is sourced from PubChem (CID 158011821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).