4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde

C19H16NS+ — CID 53315504

IUPAC4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde
SMILESC[n+]1ccc(/C=C/c2ccc(C=S)cc2)c2ccccc21
InChIInChI=1S/C19H16NS/c1-20-13-12-17(18-4-2-3-5-19(18)20)11-10-15-6-8-16(14-21)9-7-15/h2-14H,1H3/q+1/b11-10+
InChIKeyHHWLLGJOKYBXOH-ZHACJKMWSA-N
MW290.41 g/mol
LogP4.18
Rot. Bonds3

About 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde

4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde (PubChem CID 53315504) has the molecular formula C19H16NS+ and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde
PubChem CID53315504
Molecular FormulaC19H16NS+
Molecular Weight290.41 g/mol
Exact Mass290.10
IUPAC Name4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde
SMILESC[n+]1ccc(/C=C/c2ccc(C=S)cc2)c2ccccc21
InChIInChI=1S/C19H16NS/c1-20-13-12-17(18-4-2-3-5-19(18)20)11-10-15-6-8-16(14-21)9-7-15/h2-14H,1H3/q+1/b11-10+
InChIKeyHHWLLGJOKYBXOH-ZHACJKMWSA-N
XLogP4.18
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde?
The IUPAC name of 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde (CID 53315504) is 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde.
What is the SMILES notation for 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde?
The canonical SMILES for 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde is C[n+]1ccc(/C=C/c2ccc(C=S)cc2)c2ccccc21.
What is the InChIKey of 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde?
The InChIKey is HHWLLGJOKYBXOH-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H16NS/c1-20-13-12-17(18-4-2-3-5-19(18)20)11-10-15-6-8-16(14-21)9-7-15/h2-14H,1H3/q+1/b11-10+.
What are the key properties of 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde?
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde has a molecular weight of 290.41 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde is sourced from PubChem (CID 53315504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).