3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole

C31H31N2S+ — CID 2312192

IUPAC3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
SMILESCc1cc(C=C2Sc3ccccc3N2Cc2ccccc2)cc(C)[n+]1-c1ccc(C(C)C)cc1
InChIInChI=1S/C31H31N2S/c1-22(2)27-14-16-28(17-15-27)33-23(3)18-26(19-24(33)4)20-31-32(21-25-10-6-5-7-11-25)29-12-8-9-13-30(29)34-31/h5-20,22H,21H2,1-4H3/q+1
InChIKeyCWFZCAIKSQAMPL-UHFFFAOYSA-N
MW463.67 g/mol
LogP7.81
Rot. Bonds5

About 3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole

3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole (PubChem CID 2312192) has the molecular formula C31H31N2S+ and a molecular weight of 463.67 g/mol. Its IUPAC name is 3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
PubChem CID2312192
Molecular FormulaC31H31N2S+
Molecular Weight463.67 g/mol
Exact Mass463.22
IUPAC Name3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
SMILESCc1cc(C=C2Sc3ccccc3N2Cc2ccccc2)cc(C)[n+]1-c1ccc(C(C)C)cc1
InChIInChI=1S/C31H31N2S/c1-22(2)27-14-16-28(17-15-27)33-23(3)18-26(19-24(33)4)20-31-32(21-25-10-6-5-7-11-25)29-12-8-9-13-30(29)34-31/h5-20,22H,21H2,1-4H3/q+1
InChIKeyCWFZCAIKSQAMPL-UHFFFAOYSA-N
XLogP7.81
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2312216
(2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide
CID 136577486
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
1-(10-benzylphenothiazin-2-yl)ethyl acetate
CID 166514345
2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 73242563
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 98284171
2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 131955257
3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 75984175
10-[2-(4-benzylpiperazin-1-yl)propyl]phenothiazine
CID 3029936
azane;10-(2-chloropropyl)phenothiazine
CID 70621156
10-[(3-bromo-5-methylphenyl)methyl]phenothiazine
CID 173259016

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The IUPAC name of 3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole (CID 2312192) is 3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The canonical SMILES for 3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole is Cc1cc(C=C2Sc3ccccc3N2Cc2ccccc2)cc(C)[n+]1-c1ccc(C(C)C)cc1.
What is the InChIKey of 3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The InChIKey is CWFZCAIKSQAMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2S/c1-22(2)27-14-16-28(17-15-27)33-23(3)18-26(19-24(33)4)20-31-32(21-25-10-6-5-7-11-25)29-12-8-9-13-30(29)34-31/h5-20,22H,21H2,1-4H3/q+1.
What are the key properties of 3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole has a molecular weight of 463.67 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole is sourced from PubChem (CID 2312192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).