(1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate

C16H23N5O4S — CID 90475879

IUPAC(1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate
SMILESCC1=CC(/N=N/c2cn(C)c3ccccc23)[NH+](C)N1C.COS(=O)(=O)[O-]
InChIInChI=1S/C15H19N5.CH4O4S/c1-11-9-15(20(4)19(11)3)17-16-13-10-18(2)14-8-6-5-7-12(13)14;1-5-6(2,3)4/h5-10,15H,1-4H3;1H3,(H,2,3,4)/b17-16+;
InChIKeyWCDCYBROXMHBIS-CMBBICFISA-N
MW381.46 g/mol
LogP0.96
Rot. Bonds3

About (1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate

(1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate (PubChem CID 90475879) has the molecular formula C16H23N5O4S and a molecular weight of 381.46 g/mol. Its IUPAC name is (1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate.

Molecular Properties

Compound Name(1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate
PubChem CID90475879
Molecular FormulaC16H23N5O4S
Molecular Weight381.46 g/mol
Exact Mass381.15
IUPAC Name(1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate
SMILESCC1=CC(/N=N/c2cn(C)c3ccccc23)[NH+](C)N1C.COS(=O)(=O)[O-]
InChIInChI=1S/C15H19N5.CH4O4S/c1-11-9-15(20(4)19(11)3)17-16-13-10-18(2)14-8-6-5-7-12(13)14;1-5-6(2,3)4/h5-10,15H,1-4H3;1H3,(H,2,3,4)/b17-16+;
InChIKeyWCDCYBROXMHBIS-CMBBICFISA-N
XLogP0.96
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(1-methylindol-3-yl)-phenyldiazene
CID 2847815
1-methylindole-3-sulfonamide
CID 18331867
1-methylindole-3-sulfonyl chloride
CID 55280184
N-hydroxy-1-methylindole-3-sulfonamide
CID 82287794
1-methyl-3-(4-methylphenyl)indole
CID 58931542
[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102101105
3-(methoxymethyl)-1-methylindole
CID 18711466
2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289450
trans-(1R,2R)-2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289453
2-methoxy-2-(1-methylindol-3-yl)acetaldehyde
CID 112709875
1-methyl-3-(1-methylindol-3-yl)selanylindole
CID 621312
3-bromo-1-methylindole
CID 13357736

Frequently Asked Questions

What is the IUPAC name of (1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate?
The IUPAC name of (1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate (CID 90475879) is (1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate.
What is the SMILES notation for (1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate?
The canonical SMILES for (1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate is CC1=CC(/N=N/c2cn(C)c3ccccc23)[NH+](C)N1C.COS(=O)(=O)[O-].
What is the InChIKey of (1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate?
The InChIKey is WCDCYBROXMHBIS-CMBBICFISA-N. The full InChI is InChI=1S/C15H19N5.CH4O4S/c1-11-9-15(20(4)19(11)3)17-16-13-10-18(2)14-8-6-5-7-12(13)14;1-5-6(2,3)4/h5-10,15H,1-4H3;1H3,(H,2,3,4)/b17-16+;.
What are the key properties of (1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate?
(1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate has a molecular weight of 381.46 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-3-yl)-(1,2,3-trimethyl-1,5-dihydropyrazol-1-ium-5-yl)diazene;methyl sulfate is sourced from PubChem (CID 90475879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).