(2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide

C36H40IN3S2 — CID 164618336

IUPAC(2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide
SMILESCSc1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCC(C)CC3)c3ccccc3[n+]2C)cc1.[I-]
InChIInChI=1S/C36H40N3S2.HI/c1-27-19-23-38(24-20-27)21-8-22-39-34-11-6-7-12-35(34)41-36(39)26-29-25-30(37(2)33-10-5-4-9-32(29)33)16-13-28-14-17-31(40-3)18-15-28;/h4-7,9-18,25-27H,8,19-24H2,1-3H3;1H/q+1;/p-1/b16-13+;
InChIKeyWEWPYAPLUFMSQG-ZUQRMPMESA-M
MW705.78 g/mol
LogP5.59
Rot. Bonds8

About (2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide

(2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide (PubChem CID 164618336) has the molecular formula C36H40IN3S2 and a molecular weight of 705.78 g/mol. Its IUPAC name is (2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide
PubChem CID164618336
Molecular FormulaC36H40IN3S2
Molecular Weight705.78 g/mol
Exact Mass705.17
IUPAC Name(2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide
SMILESCSc1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCC(C)CC3)c3ccccc3[n+]2C)cc1.[I-]
InChIInChI=1S/C36H40N3S2.HI/c1-27-19-23-38(24-20-27)21-8-22-39-34-11-6-7-12-35(34)41-36(39)26-29-25-30(37(2)33-10-5-4-9-32(29)33)16-13-28-14-17-31(40-3)18-15-28;/h4-7,9-18,25-27H,8,19-24H2,1-3H3;1H/q+1;/p-1/b16-13+;
InChIKeyWEWPYAPLUFMSQG-ZUQRMPMESA-M
XLogP5.59
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.78
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide (CID 164618336) is (2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide is CSc1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCC(C)CC3)c3ccccc3[n+]2C)cc1.[I-].
What is the InChIKey of (2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide?
The InChIKey is WEWPYAPLUFMSQG-ZUQRMPMESA-M. The full InChI is InChI=1S/C36H40N3S2.HI/c1-27-19-23-38(24-20-27)21-8-22-39-34-11-6-7-12-35(34)41-36(39)26-29-25-30(37(2)33-10-5-4-9-32(29)33)16-13-28-14-17-31(40-3)18-15-28;/h4-7,9-18,25-27H,8,19-24H2,1-3H3;1H/q+1;/p-1/b16-13+;.
What are the key properties of (2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide?
(2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide has a molecular weight of 705.78 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide is sourced from PubChem (CID 164618336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).