(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

C28H33IN2OS — CID 126476203

IUPAC(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(C3CCCCC3)cc21.[I-]
InChIInChI=1S/C28H33N2OS.HI/c1-4-29-23(13-11-22-17-24(31-3)14-15-25(22)29)19-28-30(5-2)26-18-21(12-16-27(26)32-28)20-9-7-6-8-10-20;/h11-20H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyGVJRHJWGQJFDNX-UHFFFAOYSA-M
MW572.56 g/mol
LogP4.14
Rot. Bonds5

About (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (PubChem CID 126476203) has the molecular formula C28H33IN2OS and a molecular weight of 572.56 g/mol. Its IUPAC name is (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
PubChem CID126476203
Molecular FormulaC28H33IN2OS
Molecular Weight572.56 g/mol
Exact Mass572.14
IUPAC Name(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(C3CCCCC3)cc21.[I-]
InChIInChI=1S/C28H33N2OS.HI/c1-4-29-23(13-11-22-17-24(31-3)14-15-25(22)29)19-28-30(5-2)26-18-21(12-16-27(26)32-28)20-9-7-6-8-10-20;/h11-20H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyGVJRHJWGQJFDNX-UHFFFAOYSA-M
XLogP4.14
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Quinolinium, 1-ethyl-2-(ethylthio)-6-methoxy-, iodide (1:1)
CID 114298
(9-Benzyl-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-4-ylmethyl)-dimethyl-amine
CID 12051078
1-Ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium
CID 699431
2-[[1-(2-Methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1-methylbenzo[e][1,3]benzothiazole
CID 2314244
1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
CID 10575787
(2Z)-2-[[1-(4-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 16196223
1-(5-Cyclohexylpentyl)-3-[(3-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
CID 72697304
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155510810
(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155515850
(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155530104
(2Z)-2-[(5-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155566976
US9211296, Table 7, Compd: 6
CID 6620992

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (CID 126476203) is (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is CCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(C3CCCCC3)cc21.[I-].
What is the InChIKey of (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The InChIKey is GVJRHJWGQJFDNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33N2OS.HI/c1-4-29-23(13-11-22-17-24(31-3)14-15-25(22)29)19-28-30(5-2)26-18-21(12-16-27(26)32-28)20-9-7-6-8-10-20;/h11-20H,4-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide has a molecular weight of 572.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 126476203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).