(2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline

C24H26N3+ — CID 6478450

IUPAC(2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline
SMILESCCN1/C(=C/C2C=C(C)NC(c3ccccc3)=[N+]2C)C=Cc2ccccc21
InChIInChI=1S/C24H25N3/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20/h5-17,22H,4H2,1-3H3/p+1/b21-17+
InChIKeyQBAGCMUFUYZPJO-HEHNFIMWSA-O
MW356.49 g/mol
LogP4.39
Rot. Bonds3

About (2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline

(2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline (PubChem CID 6478450) has the molecular formula C24H26N3+ and a molecular weight of 356.49 g/mol. Its IUPAC name is (2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline.

Molecular Properties

Compound Name(2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline
PubChem CID6478450
Molecular FormulaC24H26N3+
Molecular Weight356.49 g/mol
Exact Mass356.21
IUPAC Name(2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline
SMILESCCN1/C(=C/C2C=C(C)NC(c3ccccc3)=[N+]2C)C=Cc2ccccc21
InChIInChI=1S/C24H25N3/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20/h5-17,22H,4H2,1-3H3/p+1/b21-17+
InChIKeyQBAGCMUFUYZPJO-HEHNFIMWSA-O
XLogP4.39
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline?
The IUPAC name of (2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline (CID 6478450) is (2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline.
What is the SMILES notation for (2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline?
The canonical SMILES for (2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline is CCN1/C(=C/C2C=C(C)NC(c3ccccc3)=[N+]2C)C=Cc2ccccc21.
What is the InChIKey of (2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline?
The InChIKey is QBAGCMUFUYZPJO-HEHNFIMWSA-O. The full InChI is InChI=1S/C24H25N3/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20/h5-17,22H,4H2,1-3H3/p+1/b21-17+.
What are the key properties of (2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline?
(2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline has a molecular weight of 356.49 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,6-dimethyl-2-phenyl-1,4-dihydropyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline is sourced from PubChem (CID 6478450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).