(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide

C25H21BrN4S — CID 68832557

IUPAC(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide
SMILESCc1c[n+](C)c(/N=N/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)s1.[Br-]
InChIInChI=1S/C25H21N4S.BrH/c1-18-17-28(2)25(30-18)27-26-23-21-15-9-10-16-22(21)29(20-13-7-4-8-14-20)24(23)19-11-5-3-6-12-19;/h3-17H,1-2H3;1H/q+1;/p-1
InChIKeyRBEOXEBXNDIJLZ-UHFFFAOYSA-M
MW489.44 g/mol
LogP3.91
Rot. Bonds4

About (3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide

(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide (PubChem CID 68832557) has the molecular formula C25H21BrN4S and a molecular weight of 489.44 g/mol. Its IUPAC name is (3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide.

Molecular Properties

Compound Name(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide
PubChem CID68832557
Molecular FormulaC25H21BrN4S
Molecular Weight489.44 g/mol
Exact Mass488.07
IUPAC Name(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide
SMILESCc1c[n+](C)c(/N=N/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)s1.[Br-]
InChIInChI=1S/C25H21N4S.BrH/c1-18-17-28(2)25(30-18)27-26-23-21-15-9-10-16-22(21)29(20-13-7-4-8-14-20)24(23)19-11-5-3-6-12-19;/h3-17H,1-2H3;1H/q+1;/p-1
InChIKeyRBEOXEBXNDIJLZ-UHFFFAOYSA-M
XLogP3.91
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride
CID 68832275
(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide
CID 68831281
N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide
CID 68835624
N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine bromide
CID 68835426
N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride
CID 68839231
(1,2-diphenylindol-3-yl)-(3-methyl-2H-1,3-thiazol-2-yl)diazene
CID 87591807
(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide
CID 68837530
(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride
CID 69224655
(1-ethyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene chloride
CID 68837588
3-[1,2-bis[4-(4-phenylphenyl)phenyl]indol-3-yl]-1,2-diphenylindole
CID 129085579
(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene
CID 68837531
(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride
CID 68831487

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide?
The IUPAC name of (3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide (CID 68832557) is (3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide.
What is the SMILES notation for (3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide?
The canonical SMILES for (3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide is Cc1c[n+](C)c(/N=N/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)s1.[Br-].
What is the InChIKey of (3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide?
The InChIKey is RBEOXEBXNDIJLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21N4S.BrH/c1-18-17-28(2)25(30-18)27-26-23-21-15-9-10-16-22(21)29(20-13-7-4-8-14-20)24(23)19-11-5-3-6-12-19;/h3-17H,1-2H3;1H/q+1;/p-1.
What are the key properties of (3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide?
(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide has a molecular weight of 489.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide is sourced from PubChem (CID 68832557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).