3-heptyl-1,3-benzothiazol-3-ium iodide

C14H20INS — CID 67728980

IUPAC3-heptyl-1,3-benzothiazol-3-ium iodide
SMILESCCCCCCC[n+]1csc2ccccc21.[I-]
InChIInChI=1S/C14H20NS.HI/c1-2-3-4-5-8-11-15-12-16-14-10-7-6-9-13(14)15;/h6-7,9-10,12H,2-5,8,11H2,1H3;1H/q+1;/p-1
InChIKeyDRDNXEIOXKKJRA-UHFFFAOYSA-M
MW361.29 g/mol
LogP1.16
Rot. Bonds6

About 3-heptyl-1,3-benzothiazol-3-ium iodide

3-heptyl-1,3-benzothiazol-3-ium iodide (PubChem CID 67728980) has the molecular formula C14H20INS and a molecular weight of 361.29 g/mol. Its IUPAC name is 3-heptyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-heptyl-1,3-benzothiazol-3-ium iodide
PubChem CID67728980
Molecular FormulaC14H20INS
Molecular Weight361.29 g/mol
Exact Mass361.04
IUPAC Name3-heptyl-1,3-benzothiazol-3-ium iodide
SMILESCCCCCCC[n+]1csc2ccccc21.[I-]
InChIInChI=1S/C14H20NS.HI/c1-2-3-4-5-8-11-15-12-16-14-10-7-6-9-13(14)15;/h6-7,9-10,12H,2-5,8,11H2,1H3;1H/q+1;/p-1
InChIKeyDRDNXEIOXKKJRA-UHFFFAOYSA-M
XLogP1.16
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-nonyl-1,3-benzothiazol-3-ium
CID 72734630
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-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
CID 6453914
3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
CID 155045904
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-heptyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-heptyl-1,3-benzothiazol-3-ium iodide (CID 67728980) is 3-heptyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-heptyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-heptyl-1,3-benzothiazol-3-ium iodide is CCCCCCC[n+]1csc2ccccc21.[I-].
What is the InChIKey of 3-heptyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is DRDNXEIOXKKJRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20NS.HI/c1-2-3-4-5-8-11-15-12-16-14-10-7-6-9-13(14)15;/h6-7,9-10,12H,2-5,8,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-heptyl-1,3-benzothiazol-3-ium iodide?
3-heptyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 361.29 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 67728980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).