(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide

C23H25BrN4S — CID 68837530

IUPAC(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide
SMILESCCn1c(-c2ccccc2)c(/N=N/c2sc(C)c(C)[n+]2CC)c2ccccc21.[Br-]
InChIInChI=1S/C23H25N4S.BrH/c1-5-26-16(3)17(4)28-23(26)25-24-21-19-14-10-11-15-20(19)27(6-2)22(21)18-12-8-7-9-13-18;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyJBKLGZSWRRFEHN-UHFFFAOYSA-M
MW469.45 g/mol
LogP3.73
Rot. Bonds5

About (3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide

(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide (PubChem CID 68837530) has the molecular formula C23H25BrN4S and a molecular weight of 469.45 g/mol. Its IUPAC name is (3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide.

Molecular Properties

Compound Name(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide
PubChem CID68837530
Molecular FormulaC23H25BrN4S
Molecular Weight469.45 g/mol
Exact Mass468.10
IUPAC Name(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide
SMILESCCn1c(-c2ccccc2)c(/N=N/c2sc(C)c(C)[n+]2CC)c2ccccc21.[Br-]
InChIInChI=1S/C23H25N4S.BrH/c1-5-26-16(3)17(4)28-23(26)25-24-21-19-14-10-11-15-20(19)27(6-2)22(21)18-12-8-7-9-13-18;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyJBKLGZSWRRFEHN-UHFFFAOYSA-M
XLogP3.73
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide?
The IUPAC name of (3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide (CID 68837530) is (3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide.
What is the SMILES notation for (3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide?
The canonical SMILES for (3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide is CCn1c(-c2ccccc2)c(/N=N/c2sc(C)c(C)[n+]2CC)c2ccccc21.[Br-].
What is the InChIKey of (3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide?
The InChIKey is JBKLGZSWRRFEHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N4S.BrH/c1-5-26-16(3)17(4)28-23(26)25-24-21-19-14-10-11-15-20(19)27(6-2)22(21)18-12-8-7-9-13-18;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide?
(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide has a molecular weight of 469.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide is sourced from PubChem (CID 68837530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).