(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline

C25H27N2+ — CID 2192568

IUPAC(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
SMILESCCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)C=Cc2cc(C)ccc21
InChIInChI=1S/C25H27N2/c1-5-26-22(11-9-20-15-18(3)7-13-24(20)26)17-23-12-10-21-16-19(4)8-14-25(21)27(23)6-2/h7-17H,5-6H2,1-4H3/q+1
InChIKeyRANGDUIFWPVHTM-UHFFFAOYSA-N
MW355.51 g/mol
LogP5.66
Rot. Bonds3

About (2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline

(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline (PubChem CID 2192568) has the molecular formula C25H27N2+ and a molecular weight of 355.51 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
PubChem CID2192568
Molecular FormulaC25H27N2+
Molecular Weight355.51 g/mol
Exact Mass355.22
IUPAC Name(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
SMILESCCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)C=Cc2cc(C)ccc21
InChIInChI=1S/C25H27N2/c1-5-26-22(11-9-20-15-18(3)7-13-24(20)26)17-23-12-10-21-16-19(4)8-14-25(21)27(23)6-2/h7-17H,5-6H2,1-4H3/q+1
InChIKeyRANGDUIFWPVHTM-UHFFFAOYSA-N
XLogP5.66
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline?
The IUPAC name of (2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline (CID 2192568) is (2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline.
What is the SMILES notation for (2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline?
The canonical SMILES for (2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline is CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)C=Cc2cc(C)ccc21.
What is the InChIKey of (2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline?
The InChIKey is RANGDUIFWPVHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2/c1-5-26-22(11-9-20-15-18(3)7-13-24(20)26)17-23-12-10-21-16-19(4)8-14-25(21)27(23)6-2/h7-17H,5-6H2,1-4H3/q+1.
What are the key properties of (2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline?
(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline has a molecular weight of 355.51 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline is sourced from PubChem (CID 2192568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).