4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide

C36H37IN4S — CID 164624226

IUPAC4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide
SMILESCC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(C#N)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-]
InChIInChI=1S/C36H37N4S.HI/c1-27-18-22-39(23-19-27)20-7-21-40-34-10-5-6-11-35(34)41-36(40)25-30-24-31(38(2)33-9-4-3-8-32(30)33)17-16-28-12-14-29(26-37)15-13-28;/h3-6,8-17,24-25,27H,7,18-23H2,1-2H3;1H/q+1;/p-1/b17-16+;
InChIKeyMTEPKNJMQIHKRL-CMBBICFISA-M
MW684.69 g/mol
LogP4.74
Rot. Bonds7

About 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide

4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide (PubChem CID 164624226) has the molecular formula C36H37IN4S and a molecular weight of 684.69 g/mol. Its IUPAC name is 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide.

Molecular Properties

Compound Name4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide
PubChem CID164624226
Molecular FormulaC36H37IN4S
Molecular Weight684.69 g/mol
Exact Mass684.18
IUPAC Name4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide
SMILESCC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(C#N)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-]
InChIInChI=1S/C36H37N4S.HI/c1-27-18-22-39(23-19-27)20-7-21-40-34-10-5-6-11-35(34)41-36(40)25-30-24-31(38(2)33-9-4-3-8-32(30)33)17-16-28-12-14-29(26-37)15-13-28;/h3-6,8-17,24-25,27H,7,18-23H2,1-2H3;1H/q+1;/p-1/b17-16+;
InChIKeyMTEPKNJMQIHKRL-CMBBICFISA-M
XLogP4.74
TPSA34.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.69
LogP ≤ 54.74
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 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide?
The IUPAC name of 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide (CID 164624226) is 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide.
What is the SMILES notation for 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide?
The canonical SMILES for 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide is CC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(C#N)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-].
What is the InChIKey of 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide?
The InChIKey is MTEPKNJMQIHKRL-CMBBICFISA-M. The full InChI is InChI=1S/C36H37N4S.HI/c1-27-18-22-39(23-19-27)20-7-21-40-34-10-5-6-11-35(34)41-36(40)25-30-24-31(38(2)33-9-4-3-8-32(30)33)17-16-28-12-14-29(26-37)15-13-28;/h3-6,8-17,24-25,27H,7,18-23H2,1-2H3;1H/q+1;/p-1/b17-16+;.
What are the key properties of 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide?
4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide has a molecular weight of 684.69 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]benzonitrile iodide is sourced from PubChem (CID 164624226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).