5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C24H23BrClN3O2S — CID 24789741

IUPAC5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cc(OC)c(OC)cc3Br)s2)cc1.[Cl-]
InChIInChI=1S/C24H23BrN3O2S.ClH/c1-4-16-10-12-17(13-11-16)26-24-27-28(18-8-6-5-7-9-18)23(31-24)19-14-21(29-2)22(30-3)15-20(19)25;/h5-15H,4H2,1-3H3,(H,26,27);1H/q+1;/p-1
InChIKeyDINDKFIPCBVTET-UHFFFAOYSA-M
MW532.89 g/mol
LogP3.18
Rot. Bonds7

About 5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789741) has the molecular formula C24H23BrClN3O2S and a molecular weight of 532.89 g/mol. Its IUPAC name is 5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789741
Molecular FormulaC24H23BrClN3O2S
Molecular Weight532.89 g/mol
Exact Mass531.04
IUPAC Name5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cc(OC)c(OC)cc3Br)s2)cc1.[Cl-]
InChIInChI=1S/C24H23BrN3O2S.ClH/c1-4-16-10-12-17(13-11-16)26-24-27-28(18-8-6-5-7-9-18)23(31-24)19-14-21(29-2)22(30-3)15-20(19)25;/h5-15H,4H2,1-3H3,(H,26,27);1H/q+1;/p-1
InChIKeyDINDKFIPCBVTET-UHFFFAOYSA-M
XLogP3.18
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.89
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789741) is 5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cc(OC)c(OC)cc3Br)s2)cc1.[Cl-].
What is the InChIKey of 5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is DINDKFIPCBVTET-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23BrN3O2S.ClH/c1-4-16-10-12-17(13-11-16)26-24-27-28(18-8-6-5-7-9-18)23(31-24)19-14-21(29-2)22(30-3)15-20(19)25;/h5-15H,4H2,1-3H3,(H,26,27);1H/q+1;/p-1.
What are the key properties of 5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 532.89 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4,5-dimethoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).