(2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline

C18H19N2O+ — CID 45488438

IUPAC(2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
SMILESCOc1ccc2c(c1)C=C/C(=C\c1cccc[n+]1C)N2C
InChIInChI=1S/C18H19N2O/c1-19-11-5-4-6-15(19)13-16-8-7-14-12-17(21-3)9-10-18(14)20(16)2/h4-13H,1-3H3/q+1
InChIKeyYROMPJZEZJMSFX-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.02
Rot. Bonds2

About (2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline

(2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline (PubChem CID 45488438) has the molecular formula C18H19N2O+ and a molecular weight of 279.36 g/mol. Its IUPAC name is (2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline.

Molecular Properties

Compound Name(2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
PubChem CID45488438
Molecular FormulaC18H19N2O+
Molecular Weight279.36 g/mol
Exact Mass279.15
IUPAC Name(2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
SMILESCOc1ccc2c(c1)C=C/C(=C\c1cccc[n+]1C)N2C
InChIInChI=1S/C18H19N2O/c1-19-11-5-4-6-15(19)13-16-8-7-14-12-17(21-3)9-10-18(14)20(16)2/h4-13H,1-3H3/q+1
InChIKeyYROMPJZEZJMSFX-UHFFFAOYSA-N
XLogP3.02
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.02
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 (2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline?
The IUPAC name of (2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline (CID 45488438) is (2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline.
What is the SMILES notation for (2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline?
The canonical SMILES for (2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline is COc1ccc2c(c1)C=C/C(=C\c1cccc[n+]1C)N2C.
What is the InChIKey of (2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline?
The InChIKey is YROMPJZEZJMSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O/c1-19-11-5-4-6-15(19)13-16-8-7-14-12-17(21-3)9-10-18(14)20(16)2/h4-13H,1-3H3/q+1.
What are the key properties of (2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline?
(2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline has a molecular weight of 279.36 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-methoxy-1-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline is sourced from PubChem (CID 45488438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).