(1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate

C20H20N4O4S2 — CID 71356521

IUPAC(1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cn1c(-c2ccccc2)c(/N=N/c2scc[n+]2C)c2ccccc21
InChIInChI=1S/C19H17N4S.CH4O4S/c1-22-12-13-24-19(22)21-20-17-15-10-6-7-11-16(15)23(2)18(17)14-8-4-3-5-9-14;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVUBGAHZVYVDJJE-UHFFFAOYSA-M
MW444.54 g/mol
LogP4.24
Rot. Bonds4

About (1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate

(1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate (PubChem CID 71356521) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate.

Molecular Properties

Compound Name(1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate
PubChem CID71356521
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name(1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cn1c(-c2ccccc2)c(/N=N/c2scc[n+]2C)c2ccccc21
InChIInChI=1S/C19H17N4S.CH4O4S/c1-22-12-13-24-19(22)21-20-17-15-10-6-7-11-16(15)23(2)18(17)14-8-4-3-5-9-14;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVUBGAHZVYVDJJE-UHFFFAOYSA-M
XLogP4.24
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate?
The IUPAC name of (1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate (CID 71356521) is (1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate.
What is the SMILES notation for (1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate?
The canonical SMILES for (1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate is COS(=O)(=O)[O-].Cn1c(-c2ccccc2)c(/N=N/c2scc[n+]2C)c2ccccc21.
What is the InChIKey of (1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate?
The InChIKey is VUBGAHZVYVDJJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N4S.CH4O4S/c1-22-12-13-24-19(22)21-20-17-15-10-6-7-11-16(15)23(2)18(17)14-8-4-3-5-9-14;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of (1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate?
(1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate has a molecular weight of 444.54 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate is sourced from PubChem (CID 71356521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).