2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide

C23H23IN2S — CID 137152781

IUPAC2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide
SMILESCCN1/C(=C/c2scc(-c3ccccc3)[n+]2C)C=Cc2cc(C)ccc21.[I-]
InChIInChI=1S/C23H23N2S.HI/c1-4-25-20(12-11-19-14-17(2)10-13-21(19)25)15-23-24(3)22(16-26-23)18-8-6-5-7-9-18;/h5-16H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyOFDAYOFHPVXJEN-UHFFFAOYSA-M
MW486.42 g/mol
LogP2.45
Rot. Bonds3

About 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide

2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide (PubChem CID 137152781) has the molecular formula C23H23IN2S and a molecular weight of 486.42 g/mol. Its IUPAC name is 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide
PubChem CID137152781
Molecular FormulaC23H23IN2S
Molecular Weight486.42 g/mol
Exact Mass486.06
IUPAC Name2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide
SMILESCCN1/C(=C/c2scc(-c3ccccc3)[n+]2C)C=Cc2cc(C)ccc21.[I-]
InChIInChI=1S/C23H23N2S.HI/c1-4-25-20(12-11-19-14-17(2)10-13-21(19)25)15-23-24(3)22(16-26-23)18-8-6-5-7-9-18;/h5-16H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyOFDAYOFHPVXJEN-UHFFFAOYSA-M
XLogP2.45
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 ≤ 52.45
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Styryl 7
CID 1549069
(R)-2,4-dimethyl-5-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)thiazole
CID 10428027
3-Ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium iodide
CID 16194442
2-[(1,6-Dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium
CID 4649033
(E)-2-(4-(Dimethylamino)styryl)-3-ethylbenzo[d]thiazol-3-ium
CID 6183972
4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 9870827
1-Cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10551978
(R)-4-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-2-phenylthiazole
CID 11718272
1-{2-[4-(2-Methyl-thiazol-4-yl)-phenyl]-ethyl}-4-naphthalen-1-yl-piperazine
CID 14727012
4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 39935257
Pretamazium Iodide
CID 6446785
Bidimazium Iodide
CID 6510276

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide?
The IUPAC name of 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide (CID 137152781) is 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide?
The canonical SMILES for 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide is CCN1/C(=C/c2scc(-c3ccccc3)[n+]2C)C=Cc2cc(C)ccc21.[I-].
What is the InChIKey of 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide?
The InChIKey is OFDAYOFHPVXJEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2S.HI/c1-4-25-20(12-11-19-14-17(2)10-13-21(19)25)15-23-24(3)22(16-26-23)18-8-6-5-7-9-18;/h5-16H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide?
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide has a molecular weight of 486.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 137152781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).