trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium

C20H26N2S+2 — CID 18331025

IUPACtrimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium
SMILESCc1sc2ccc(-c3ccccc3)cc2[n+]1CCC[N+](C)(C)C
InChIInChI=1S/C20H26N2S/c1-16-21(13-8-14-22(2,3)4)19-15-18(11-12-20(19)23-16)17-9-6-5-7-10-17/h5-7,9-12,15H,8,13-14H2,1-4H3/q+2
InChIKeySQELUNWEEWYNNG-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.26
Rot. Bonds5

About trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium

trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium (PubChem CID 18331025) has the molecular formula C20H26N2S+2 and a molecular weight of 326.51 g/mol. Its IUPAC name is trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium
PubChem CID18331025
Molecular FormulaC20H26N2S+2
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Nametrimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium
SMILESCc1sc2ccc(-c3ccccc3)cc2[n+]1CCC[N+](C)(C)C
InChIInChI=1S/C20H26N2S/c1-16-21(13-8-14-22(2,3)4)19-15-18(11-12-20(19)23-16)17-9-6-5-7-10-17/h5-7,9-12,15H,8,13-14H2,1-4H3/q+2
InChIKeySQELUNWEEWYNNG-UHFFFAOYSA-N
XLogP4.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propyl]azanium;bromide;hexafluorophosphate
CID 22993268
4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium
CID 139758025
3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286
trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium
CID 71336311
3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide
CID 170900412
N,N-dimethyl-1-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]pyridin-1-ium-4-amine
CID 102531222
2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
CID 797454
3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
CID 59986783
3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate
CID 5122350
3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 2305177
3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl hydrogen sulfate hydroxide
CID 158675750
3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide
CID 13216392

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium?
The IUPAC name of trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium (CID 18331025) is trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium.
What is the SMILES notation for trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium?
The canonical SMILES for trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium is Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium?
The InChIKey is SQELUNWEEWYNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-16-21(13-8-14-22(2,3)4)19-15-18(11-12-20(19)23-16)17-9-6-5-7-10-17/h5-7,9-12,15H,8,13-14H2,1-4H3/q+2.
What are the key properties of trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium?
trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium has a molecular weight of 326.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium is sourced from PubChem (CID 18331025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).