1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline

C19H21N2+ — CID 748353

IUPAC1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline
SMILESCCN1C(=Cc2cc[n+](C)cc2)C=Cc2cc(C)ccc21
InChIInChI=1S/C19H21N2/c1-4-21-18(14-16-9-11-20(3)12-10-16)7-6-17-13-15(2)5-8-19(17)21/h5-14H,4H2,1-3H3/q+1
InChIKeySRGYMLYNVHEHRJ-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.71
Rot. Bonds2

About 1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline

1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline (PubChem CID 748353) has the molecular formula C19H21N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline.

Molecular Properties

Compound Name1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline
PubChem CID748353
Molecular FormulaC19H21N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline
SMILESCCN1C(=Cc2cc[n+](C)cc2)C=Cc2cc(C)ccc21
InChIInChI=1S/C19H21N2/c1-4-21-18(14-16-9-11-20(3)12-10-16)7-6-17-13-15(2)5-8-19(17)21/h5-14H,4H2,1-3H3/q+1
InChIKeySRGYMLYNVHEHRJ-UHFFFAOYSA-N
XLogP3.71
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline?
The IUPAC name of 1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline (CID 748353) is 1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline.
What is the SMILES notation for 1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline?
The canonical SMILES for 1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline is CCN1C(=Cc2cc[n+](C)cc2)C=Cc2cc(C)ccc21.
What is the InChIKey of 1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline?
The InChIKey is SRGYMLYNVHEHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2/c1-4-21-18(14-16-9-11-20(3)12-10-16)7-6-17-13-15(2)5-8-19(17)21/h5-14H,4H2,1-3H3/q+1.
What are the key properties of 1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline?
1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline has a molecular weight of 277.39 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline is sourced from PubChem (CID 748353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).