potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate

C22H30KN3O7S2 — CID 159154840

IUPACpotassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate
SMILESCC(=O)C(C)C.CC1=Nc2ccc(S(=O)(=O)[O-])cc2C1(C)C.NNc1ccc(S(=O)(=O)O)cc1.[K+]
InChIInChI=1S/C11H13NO3S.C6H8N2O3S.C5H10O.K/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7;7-8-5-1-3-6(4-2-5)12(9,10)11;1-4(2)5(3)6;/h4-6H,1-3H3,(H,13,14,15);1-4,8H,7H2,(H,9,10,11);4H,1-3H3;/q;;;+1/p-1
InChIKeyRDQBNLLUOHNISC-UHFFFAOYSA-M
MW551.73 g/mol
LogP0.43
Rot. Bonds4

About potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate

potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate (PubChem CID 159154840) has the molecular formula C22H30KN3O7S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate.

Molecular Properties

Compound Namepotassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate
PubChem CID159154840
Molecular FormulaC22H30KN3O7S2
Molecular Weight551.73 g/mol
Exact Mass551.12
IUPAC Namepotassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate
SMILESCC(=O)C(C)C.CC1=Nc2ccc(S(=O)(=O)[O-])cc2C1(C)C.NNc1ccc(S(=O)(=O)O)cc1.[K+]
InChIInChI=1S/C11H13NO3S.C6H8N2O3S.C5H10O.K/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7;7-8-5-1-3-6(4-2-5)12(9,10)11;1-4(2)5(3)6;/h4-6H,1-3H3,(H,13,14,15);1-4,8H,7H2,(H,9,10,11);4H,1-3H3;/q;;;+1/p-1
InChIKeyRDQBNLLUOHNISC-UHFFFAOYSA-M
XLogP0.43
TPSA179.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.73
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate?
The IUPAC name of potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate (CID 159154840) is potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate.
What is the SMILES notation for potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate?
The canonical SMILES for potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate is CC(=O)C(C)C.CC1=Nc2ccc(S(=O)(=O)[O-])cc2C1(C)C.NNc1ccc(S(=O)(=O)O)cc1.[K+].
What is the InChIKey of potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate?
The InChIKey is RDQBNLLUOHNISC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO3S.C6H8N2O3S.C5H10O.K/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7;7-8-5-1-3-6(4-2-5)12(9,10)11;1-4(2)5(3)6;/h4-6H,1-3H3,(H,13,14,15);1-4,8H,7H2,(H,9,10,11);4H,1-3H3;/q;;;+1/p-1.
What are the key properties of potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate?
potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate has a molecular weight of 551.73 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4-hydrazinylbenzenesulfonic acid;3-methylbutan-2-one;2,3,3-trimethylindole-5-sulfonate is sourced from PubChem (CID 159154840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).