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

3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286
N,N-dimethyl-1-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]pyridin-1-ium-4-amine
CID 102531222
ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate
CID 143781424
N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 53315275
N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline
CID 20615902
N-[(E)-1-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-phenylethenyl]acetamide
CID 53315273
4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide
CID 23043499
4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid
CID 56999169
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743
trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium
CID 18331025
3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
CID 162687841

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).