2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium

C19H23N2S+ — CID 4649033

IUPAC2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCC[n+]1c(C=C2C=Cc3cc(C)ccc3N2C)sc(C)c1C
InChIInChI=1S/C19H23N2S/c1-6-21-14(3)15(4)22-19(21)12-17-9-8-16-11-13(2)7-10-18(16)20(17)5/h7-12H,6H2,1-5H3/q+1
InChIKeyRYSFFZHDVWYDQG-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.48
Rot. Bonds2

About 2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium

2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium (PubChem CID 4649033) has the molecular formula C19H23N2S+ and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium
PubChem CID4649033
Molecular FormulaC19H23N2S+
Molecular Weight311.47 g/mol
Exact Mass311.16
IUPAC Name2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCC[n+]1c(C=C2C=Cc3cc(C)ccc3N2C)sc(C)c1C
InChIInChI=1S/C19H23N2S/c1-6-21-14(3)15(4)22-19(21)12-17-9-8-16-11-13(2)7-10-18(16)20(17)5/h7-12H,6H2,1-5H3/q+1
InChIKeyRYSFFZHDVWYDQG-UHFFFAOYSA-N
XLogP4.48
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium?
The IUPAC name of 2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium (CID 4649033) is 2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium.
What is the SMILES notation for 2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium?
The canonical SMILES for 2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium is CC[n+]1c(C=C2C=Cc3cc(C)ccc3N2C)sc(C)c1C.
What is the InChIKey of 2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium?
The InChIKey is RYSFFZHDVWYDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2S/c1-6-21-14(3)15(4)22-19(21)12-17-9-8-16-11-13(2)7-10-18(16)20(17)5/h7-12H,6H2,1-5H3/q+1.
What are the key properties of 2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium?
2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium has a molecular weight of 311.47 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,6-dimethylquinolin-2-ylidene)methyl]-3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium is sourced from PubChem (CID 4649033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).