3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine

C21H25N2S+ — CID 2830214

IUPAC3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine
SMILESCCCCCC[n+]1c(-c2ccccc2)csc1Nc1ccccc1
InChIInChI=1S/C21H24N2S/c1-2-3-4-11-16-23-20(18-12-7-5-8-13-18)17-24-21(23)22-19-14-9-6-10-15-19/h5-10,12-15,17H,2-4,11,16H2,1H3/p+1
InChIKeyXHCNCWPBQPUGMV-UHFFFAOYSA-O
MW337.51 g/mol
LogP6.03
Rot. Bonds8

About 3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine

3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine (PubChem CID 2830214) has the molecular formula C21H25N2S+ and a molecular weight of 337.51 g/mol. Its IUPAC name is 3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine
PubChem CID2830214
Molecular FormulaC21H25N2S+
Molecular Weight337.51 g/mol
Exact Mass337.17
IUPAC Name3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine
SMILESCCCCCC[n+]1c(-c2ccccc2)csc1Nc1ccccc1
InChIInChI=1S/C21H24N2S/c1-2-3-4-11-16-23-20(18-12-7-5-8-13-18)17-24-21(23)22-19-14-9-6-10-15-19/h5-10,12-15,17H,2-4,11,16H2,1H3/p+1
InChIKeyXHCNCWPBQPUGMV-UHFFFAOYSA-O
XLogP6.03
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 56.03
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 3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine (CID 2830214) is 3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine is CCCCCC[n+]1c(-c2ccccc2)csc1Nc1ccccc1.
What is the InChIKey of 3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is XHCNCWPBQPUGMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2S/c1-2-3-4-11-16-23-20(18-12-7-5-8-13-18)17-24-21(23)22-19-14-9-6-10-15-19/h5-10,12-15,17H,2-4,11,16H2,1H3/p+1.
What are the key properties of 3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine?
3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 337.51 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 2830214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).