4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride

C21H23Cl3N2S — CID 15945174

IUPAC4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride
SMILESCCCCCC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccccc1.[Cl-]
InChIInChI=1S/C21H22Cl2N2S.ClH/c1-2-3-4-8-13-25-20(18-12-11-16(22)14-19(18)23)15-26-21(25)24-17-9-6-5-7-10-17;/h5-7,9-12,14-15H,2-4,8,13H2,1H3;1H
InChIKeyLIOWZZUXBXTZFZ-UHFFFAOYSA-N
MW441.86 g/mol
LogP4.34
Rot. Bonds8

About 4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride

4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride (PubChem CID 15945174) has the molecular formula C21H23Cl3N2S and a molecular weight of 441.86 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride
PubChem CID15945174
Molecular FormulaC21H23Cl3N2S
Molecular Weight441.86 g/mol
Exact Mass440.06
IUPAC Name4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride
SMILESCCCCCC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccccc1.[Cl-]
InChIInChI=1S/C21H22Cl2N2S.ClH/c1-2-3-4-8-13-25-20(18-12-11-16(22)14-19(18)23)15-26-21(25)24-17-9-6-5-7-10-17;/h5-7,9-12,14-15H,2-4,8,13H2,1H3;1H
InChIKeyLIOWZZUXBXTZFZ-UHFFFAOYSA-N
XLogP4.34
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.86
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride?
The IUPAC name of 4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride (CID 15945174) is 4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride?
The canonical SMILES for 4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride is CCCCCC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccccc1.[Cl-].
What is the InChIKey of 4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride?
The InChIKey is LIOWZZUXBXTZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2S.ClH/c1-2-3-4-8-13-25-20(18-12-11-16(22)14-19(18)23)15-26-21(25)24-17-9-6-5-7-10-17;/h5-7,9-12,14-15H,2-4,8,13H2,1H3;1H.
What are the key properties of 4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride?
4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride has a molecular weight of 441.86 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride is sourced from PubChem (CID 15945174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).