3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide

C14H19I2NS — CID 170900412

IUPAC3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide
SMILESCc1sc2ccccc2[n+]1CCCCCCI.[I-]
InChIInChI=1S/C14H19INS.HI/c1-12-16(11-7-3-2-6-10-15)13-8-4-5-9-14(13)17-12;/h4-5,8-9H,2-3,6-7,10-11H2,1H3;1H/q+1;/p-1
InChIKeyPIEAIDDSHAMBQT-UHFFFAOYSA-M
MW487.19 g/mol
LogP1.50
Rot. Bonds6

About 3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide

3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide (PubChem CID 170900412) has the molecular formula C14H19I2NS and a molecular weight of 487.19 g/mol. Its IUPAC name is 3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide
PubChem CID170900412
Molecular FormulaC14H19I2NS
Molecular Weight487.19 g/mol
Exact Mass486.93
IUPAC Name3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide
SMILESCc1sc2ccccc2[n+]1CCCCCCI.[I-]
InChIInChI=1S/C14H19INS.HI/c1-12-16(11-7-3-2-6-10-15)13-8-4-5-9-14(13)17-12;/h4-5,8-9H,2-3,6-7,10-11H2,1H3;1H/q+1;/p-1
InChIKeyPIEAIDDSHAMBQT-UHFFFAOYSA-M
XLogP1.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Thiocyanomethylthio)benzothiazole
CID 30692
Benzothiazole
CID 7222
Sodium 2-mercaptobenzothiazole
CID 3714831
Dithiazanine Iodide
CID 5702697
2-(Methylthio)benzothiazole
CID 11989
2-Methylbenzothiazole
CID 8446
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
2-Benzothiazolyl diethyldithiocarbamate
CID 7229
N,N-dicyclohexyl-2-benzothiazolesulfenamide
CID 21080
3,3'-Diethylthiatricarbocyanine iodide
CID 5702699

Frequently Asked Questions

What is the IUPAC name of 3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide (CID 170900412) is 3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide is Cc1sc2ccccc2[n+]1CCCCCCI.[I-].
What is the InChIKey of 3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is PIEAIDDSHAMBQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19INS.HI/c1-12-16(11-7-3-2-6-10-15)13-8-4-5-9-14(13)17-12;/h4-5,8-9H,2-3,6-7,10-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide?
3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 487.19 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 170900412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).