3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole

C22H31N3O7S2 — CID 159487659

IUPAC3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole
SMILESCC(=O)C(C)C.CC1=Nc2ccccc2C1(C)C.NNc1ccccc1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C11H13N.C6H8N2.C5H10O.2O3S/c1-8-11(2,3)9-6-4-5-7-10(9)12-8;7-8-6-4-2-1-3-5-6;1-4(2)5(3)6;2*1-4(2)3/h4-7H,1-3H3;1-5,8H,7H2;4H,1-3H3;;
InChIKeyLXUAFXVMHAWYCF-UHFFFAOYSA-N
MW513.64 g/mol
LogP3.27
Rot. Bonds2

About 3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole

3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole (PubChem CID 159487659) has the molecular formula C22H31N3O7S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole.

Molecular Properties

Compound Name3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole
PubChem CID159487659
Molecular FormulaC22H31N3O7S2
Molecular Weight513.64 g/mol
Exact Mass513.16
IUPAC Name3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole
SMILESCC(=O)C(C)C.CC1=Nc2ccccc2C1(C)C.NNc1ccccc1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C11H13N.C6H8N2.C5H10O.2O3S/c1-8-11(2,3)9-6-4-5-7-10(9)12-8;7-8-6-4-2-1-3-5-6;1-4(2)5(3)6;2*1-4(2)3/h4-7H,1-3H3;1-5,8H,7H2;4H,1-3H3;;
InChIKeyLXUAFXVMHAWYCF-UHFFFAOYSA-N
XLogP3.27
TPSA169.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole?
The IUPAC name of 3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole (CID 159487659) is 3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole.
What is the SMILES notation for 3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole?
The canonical SMILES for 3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole is CC(=O)C(C)C.CC1=Nc2ccccc2C1(C)C.NNc1ccccc1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole?
The InChIKey is LXUAFXVMHAWYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C6H8N2.C5H10O.2O3S/c1-8-11(2,3)9-6-4-5-7-10(9)12-8;7-8-6-4-2-1-3-5-6;1-4(2)5(3)6;2*1-4(2)3/h4-7H,1-3H3;1-5,8H,7H2;4H,1-3H3;;.
What are the key properties of 3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole?
3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole has a molecular weight of 513.64 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-one;phenylhydrazine;bis(sulfur trioxide);2,3,3-trimethylindole is sourced from PubChem (CID 159487659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).