2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C23H23IN2S — CID 171149874

IUPAC2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESC=CC[n+]1c(C=C2Sc3ccccc3N2C)ccc2cc(C)cc(C)c21.[I-]
InChIInChI=1S/C23H23N2S.HI/c1-5-12-25-19(11-10-18-14-16(2)13-17(3)23(18)25)15-22-24(4)20-8-6-7-9-21(20)26-22;/h5-11,13-15H,1,12H2,2-4H3;1H/q+1;/p-1
InChIKeyDTEPBIMYOLDQKD-UHFFFAOYSA-M
MW486.42 g/mol
LogP2.47
Rot. Bonds3

About 2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 171149874) has the molecular formula C23H23IN2S and a molecular weight of 486.42 g/mol. Its IUPAC name is 2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID171149874
Molecular FormulaC23H23IN2S
Molecular Weight486.42 g/mol
Exact Mass486.06
IUPAC Name2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESC=CC[n+]1c(C=C2Sc3ccccc3N2C)ccc2cc(C)cc(C)c21.[I-]
InChIInChI=1S/C23H23N2S.HI/c1-5-12-25-19(11-10-18-14-16(2)13-17(3)23(18)25)15-22-24(4)20-8-6-7-9-21(20)26-22;/h5-11,13-15H,1,12H2,2-4H3;1H/q+1;/p-1
InChIKeyDTEPBIMYOLDQKD-UHFFFAOYSA-M
XLogP2.47
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
(2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 45489310
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 134123993
(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58637873
(2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 46500803
(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 11979294
2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 42917168
2-[2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 24747118
(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 45489353
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134094351
2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 73242563

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of 2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 171149874) is 2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for 2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for 2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is C=CC[n+]1c(C=C2Sc3ccccc3N2C)ccc2cc(C)cc(C)c21.[I-].
What is the InChIKey of 2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is DTEPBIMYOLDQKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2S.HI/c1-5-12-25-19(11-10-18-14-16(2)13-17(3)23(18)25)15-22-24(4)20-8-6-7-9-21(20)26-22;/h5-11,13-15H,1,12H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 486.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 171149874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).