1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide

C23H33BrN2OS — CID 159046418

IUPAC1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide
SMILESCCC(C(=O)Cc1c(C)cccc1C)[N+]1(Cc2cnc(C)s2)CCCCC1.[Br-]
InChIInChI=1S/C23H33N2OS.BrH/c1-5-22(23(26)14-21-17(2)10-9-11-18(21)3)25(12-7-6-8-13-25)16-20-15-24-19(4)27-20;/h9-11,15,22H,5-8,12-14,16H2,1-4H3;1H/q+1;/p-1
InChIKeyPJPHVOKJHXEATJ-UHFFFAOYSA-M
MW465.50 g/mol
LogP2.16
Rot. Bonds7

About 1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide

1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide (PubChem CID 159046418) has the molecular formula C23H33BrN2OS and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide
PubChem CID159046418
Molecular FormulaC23H33BrN2OS
Molecular Weight465.50 g/mol
Exact Mass464.15
IUPAC Name1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide
SMILESCCC(C(=O)Cc1c(C)cccc1C)[N+]1(Cc2cnc(C)s2)CCCCC1.[Br-]
InChIInChI=1S/C23H33N2OS.BrH/c1-5-22(23(26)14-21-17(2)10-9-11-18(21)3)25(12-7-6-8-13-25)16-20-15-24-19(4)27-20;/h9-11,15,22H,5-8,12-14,16H2,1-4H3;1H/q+1;/p-1
InChIKeyPJPHVOKJHXEATJ-UHFFFAOYSA-M
XLogP2.16
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide (CID 159046418) is 1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide is CCC(C(=O)Cc1c(C)cccc1C)[N+]1(Cc2cnc(C)s2)CCCCC1.[Br-].
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide?
The InChIKey is PJPHVOKJHXEATJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H33N2OS.BrH/c1-5-22(23(26)14-21-17(2)10-9-11-18(21)3)25(12-7-6-8-13-25)16-20-15-24-19(4)27-20;/h9-11,15,22H,5-8,12-14,16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide?
1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide has a molecular weight of 465.50 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-1-ium-1-yl]pentan-2-one bromide is sourced from PubChem (CID 159046418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).