3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium

C17H18NS+ — CID 139744100

IUPAC3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium
SMILESCc1ccc(C)c2c1sc(C)[n+]2Cc1ccccc1
InChIInChI=1S/C17H18NS/c1-12-9-10-13(2)17-16(12)18(14(3)19-17)11-15-7-5-4-6-8-15/h4-10H,11H2,1-3H3/q+1
InChIKeyNEHPGSYIDVATMM-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.16
Rot. Bonds2

About 3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium

3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium (PubChem CID 139744100) has the molecular formula C17H18NS+ and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium
PubChem CID139744100
Molecular FormulaC17H18NS+
Molecular Weight268.40 g/mol
Exact Mass268.12
IUPAC Name3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium
SMILESCc1ccc(C)c2c1sc(C)[n+]2Cc1ccccc1
InChIInChI=1S/C17H18NS/c1-12-9-10-13(2)17-16(12)18(14(3)19-17)11-15-7-5-4-6-8-15/h4-10H,11H2,1-3H3/q+1
InChIKeyNEHPGSYIDVATMM-UHFFFAOYSA-N
XLogP4.16
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2,6-dimethylpyridin-1-ium
CID 67849381
(3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol
CID 10363024
2-(3-benzyl-2-chloro-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol
CID 160849727
3-benzyl-5-methyl-1,3-thiazol-3-ium bromide
CID 14941907
3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium
CID 87086508
ethylcyclodecapentaene
CID 90861705
3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium
CID 139744251
ethane;ethylbenzene;methanol
CID 90833594
1-benzylpyridin-1-ium;ethane
CID 90840399
1-benzyl-4-bromo-3-methylpyridin-1-ium
CID 156864284
1-benzyl-2-methylpyridin-1-ium;hydroiodide
CID 126958075
sulfanium ethylbenzene
CID 22726309

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium?
The IUPAC name of 3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium (CID 139744100) is 3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium is Cc1ccc(C)c2c1sc(C)[n+]2Cc1ccccc1.
What is the InChIKey of 3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium?
The InChIKey is NEHPGSYIDVATMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NS/c1-12-9-10-13(2)17-16(12)18(14(3)19-17)11-15-7-5-4-6-8-15/h4-10H,11H2,1-3H3/q+1.
What are the key properties of 3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium?
3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium has a molecular weight of 268.40 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 139744100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).