2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide

C20H19BrN4OS — CID 68831258

IUPAC2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide
SMILESCn1c(-c2ccccc2)c(/N=N/c2scc[n+]2CCO)c2ccccc21.[Br-]
InChIInChI=1S/C20H19N4OS.BrH/c1-23-17-10-6-5-9-16(17)18(19(23)15-7-3-2-4-8-15)21-22-20-24(11-13-25)12-14-26-20;/h2-10,12,14,25H,11,13H2,1H3;1H/q+1;/p-1
InChIKeyDVJMONMLURGPBW-UHFFFAOYSA-M
MW443.37 g/mol
LogP1.61
Rot. Bonds5

About 2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide

2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide (PubChem CID 68831258) has the molecular formula C20H19BrN4OS and a molecular weight of 443.37 g/mol. Its IUPAC name is 2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide.

Molecular Properties

Compound Name2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide
PubChem CID68831258
Molecular FormulaC20H19BrN4OS
Molecular Weight443.37 g/mol
Exact Mass442.05
IUPAC Name2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide
SMILESCn1c(-c2ccccc2)c(/N=N/c2scc[n+]2CCO)c2ccccc21.[Br-]
InChIInChI=1S/C20H19N4OS.BrH/c1-23-17-10-6-5-9-16(17)18(19(23)15-7-3-2-4-8-15)21-22-20-24(11-13-25)12-14-26-20;/h2-10,12,14,25H,11,13H2,1H3;1H/q+1;/p-1
InChIKeyDVJMONMLURGPBW-UHFFFAOYSA-M
XLogP1.61
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide?
The IUPAC name of 2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide (CID 68831258) is 2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide.
What is the SMILES notation for 2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide?
The canonical SMILES for 2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide is Cn1c(-c2ccccc2)c(/N=N/c2scc[n+]2CCO)c2ccccc21.[Br-].
What is the InChIKey of 2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide?
The InChIKey is DVJMONMLURGPBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N4OS.BrH/c1-23-17-10-6-5-9-16(17)18(19(23)15-7-3-2-4-8-15)21-22-20-24(11-13-25)12-14-26-20;/h2-10,12,14,25H,11,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide?
2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide has a molecular weight of 443.37 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol bromide is sourced from PubChem (CID 68831258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).