tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate

C24H32K3N3O15S4 — CID 159340110

IUPACtripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate
SMILESCC(=O)C(C)C.CC(=O)[O-].CC1=Nc2c(S(=O)(=O)[O-])ccc(SOO[O-])c2C1(C)C.NNc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.[K+].[K+].[K+]
InChIInChI=1S/C11H13NO6S2.C6H8N2O6S2.C5H10O.C2H4O2.3K/c1-6-11(2,3)9-7(19-18-17-13)4-5-8(10(9)12-6)20(14,15)16;7-8-5-3-4(15(9,10)11)1-2-6(5)16(12,13)14;1-4(2)5(3)6;1-2(3)4;;;/h4-5,13H,1-3H3,(H,14,15,16);1-3,8H,7H2,(H,9,10,11)(H,12,13,14);4H,1-3H3;1H3,(H,3,4);;;/q;;;;3*+1/p-3
InChIKeyLGAMOXTYMMXPNE-UHFFFAOYSA-K
MW848.09 g/mol
LogP-8.33
Rot. Bonds8

About tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate

tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate (PubChem CID 159340110) has the molecular formula C24H32K3N3O15S4 and a molecular weight of 848.09 g/mol. Its IUPAC name is tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate.

Molecular Properties

Compound Nametripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate
PubChem CID159340110
Molecular FormulaC24H32K3N3O15S4
Molecular Weight848.09 g/mol
Exact Mass846.96
IUPAC Nametripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate
SMILESCC(=O)C(C)C.CC(=O)[O-].CC1=Nc2c(S(=O)(=O)[O-])ccc(SOO[O-])c2C1(C)C.NNc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.[K+].[K+].[K+]
InChIInChI=1S/C11H13NO6S2.C6H8N2O6S2.C5H10O.C2H4O2.3K/c1-6-11(2,3)9-7(19-18-17-13)4-5-8(10(9)12-6)20(14,15)16;7-8-5-3-4(15(9,10)11)1-2-6(5)16(12,13)14;1-4(2)5(3)6;1-2(3)4;;;/h4-5,13H,1-3H3,(H,14,15,16);1-3,8H,7H2,(H,9,10,11)(H,12,13,14);4H,1-3H3;1H3,(H,3,4);;;/q;;;;3*+1/p-3
InChIKeyLGAMOXTYMMXPNE-UHFFFAOYSA-K
XLogP-8.33
TPSA315.07 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.09
LogP ≤ 5-8.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate?
The IUPAC name of tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate (CID 159340110) is tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate.
What is the SMILES notation for tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate?
The canonical SMILES for tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate is CC(=O)C(C)C.CC(=O)[O-].CC1=Nc2c(S(=O)(=O)[O-])ccc(SOO[O-])c2C1(C)C.NNc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.[K+].[K+].[K+].
What is the InChIKey of tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate?
The InChIKey is LGAMOXTYMMXPNE-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H13NO6S2.C6H8N2O6S2.C5H10O.C2H4O2.3K/c1-6-11(2,3)9-7(19-18-17-13)4-5-8(10(9)12-6)20(14,15)16;7-8-5-3-4(15(9,10)11)1-2-6(5)16(12,13)14;1-4(2)5(3)6;1-2(3)4;;;/h4-5,13H,1-3H3,(H,14,15,16);1-3,8H,7H2,(H,9,10,11)(H,12,13,14);4H,1-3H3;1H3,(H,3,4);;;/q;;;;3*+1/p-3.
What are the key properties of tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate?
tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate has a molecular weight of 848.09 g/mol, XLogP of -8.33, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;2-hydrazinylbenzene-1,4-disulfonic acid;3-methylbutan-2-one;2,3,3-trimethyl-4-oxidoperoxysulfanylindole-7-sulfonate;acetate is sourced from PubChem (CID 159340110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).