3-nonyl-1,3-benzothiazol-3-ium

C16H24NS+ — CID 72734630

IUPAC3-nonyl-1,3-benzothiazol-3-ium
SMILESCCCCCCCCC[n+]1csc2ccccc21
InChIInChI=1S/C16H24NS/c1-2-3-4-5-6-7-10-13-17-14-18-16-12-9-8-11-15(16)17/h8-9,11-12,14H,2-7,10,13H2,1H3/q+1
InChIKeyPHHSEDHGJVLHMI-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.94
Rot. Bonds8

About 3-nonyl-1,3-benzothiazol-3-ium

3-nonyl-1,3-benzothiazol-3-ium (PubChem CID 72734630) has the molecular formula C16H24NS+ and a molecular weight of 262.44 g/mol. Its IUPAC name is 3-nonyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-nonyl-1,3-benzothiazol-3-ium
PubChem CID72734630
Molecular FormulaC16H24NS+
Molecular Weight262.44 g/mol
Exact Mass262.16
IUPAC Name3-nonyl-1,3-benzothiazol-3-ium
SMILESCCCCCCCCC[n+]1csc2ccccc21
InChIInChI=1S/C16H24NS/c1-2-3-4-5-6-7-10-13-17-14-18-16-12-9-8-11-15(16)17/h8-9,11-12,14H,2-7,10,13H2,1H3/q+1
InChIKeyPHHSEDHGJVLHMI-UHFFFAOYSA-N
XLogP4.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-heptyl-1,3-benzothiazol-3-ium iodide
CID 67728980
bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
CID 139150493
3-(2-bromoethyl)-1,3-benzothiazol-3-ium
CID 10406821
4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
CID 5172034
3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
CID 22342159
3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
CID 155045904
3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
CID 6453914
2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide
CID 2842813
5-hexylphenanthridin-5-ium
CID 10015686
3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride
CID 51056952
1-hexadecylquinoxalin-1-ium bromide
CID 139756778
2-pyridin-1-ium-1-yl-1-tetradecylpyridin-1-ium
CID 67556970

Frequently Asked Questions

What is the IUPAC name of 3-nonyl-1,3-benzothiazol-3-ium?
The IUPAC name of 3-nonyl-1,3-benzothiazol-3-ium (CID 72734630) is 3-nonyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-nonyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-nonyl-1,3-benzothiazol-3-ium is CCCCCCCCC[n+]1csc2ccccc21.
What is the InChIKey of 3-nonyl-1,3-benzothiazol-3-ium?
The InChIKey is PHHSEDHGJVLHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NS/c1-2-3-4-5-6-7-10-13-17-14-18-16-12-9-8-11-15(16)17/h8-9,11-12,14H,2-7,10,13H2,1H3/q+1.
What are the key properties of 3-nonyl-1,3-benzothiazol-3-ium?
3-nonyl-1,3-benzothiazol-3-ium has a molecular weight of 262.44 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 72734630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).