(Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol

C21H22NO2+ — CID 23266086

IUPAC(Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol
SMILESC[N+]1=C(/C=C(\O)c2ccccc2)/C(=C(\O)c2ccccc2)CCC1
InChIInChI=1S/C21H21NO2/c1-22-14-8-13-18(21(24)17-11-6-3-7-12-17)19(22)15-20(23)16-9-4-2-5-10-16/h2-7,9-12,15H,8,13-14H2,1H3,(H,23,24)/p+1
InChIKeyYMTLTNYXSRBFRB-UHFFFAOYSA-O
MW320.41 g/mol
LogP4.43
Rot. Bonds3

About (Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol

(Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol (PubChem CID 23266086) has the molecular formula C21H22NO2+ and a molecular weight of 320.41 g/mol. Its IUPAC name is (Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol.

Molecular Properties

Compound Name(Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol
PubChem CID23266086
Molecular FormulaC21H22NO2+
Molecular Weight320.41 g/mol
Exact Mass320.16
IUPAC Name(Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol
SMILESC[N+]1=C(/C=C(\O)c2ccccc2)/C(=C(\O)c2ccccc2)CCC1
InChIInChI=1S/C21H21NO2/c1-22-14-8-13-18(21(24)17-11-6-3-7-12-17)19(22)15-20(23)16-9-4-2-5-10-16/h2-7,9-12,15H,8,13-14H2,1H3,(H,23,24)/p+1
InChIKeyYMTLTNYXSRBFRB-UHFFFAOYSA-O
XLogP4.43
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol?
The IUPAC name of (Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol (CID 23266086) is (Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol.
What is the SMILES notation for (Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol?
The canonical SMILES for (Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol is C[N+]1=C(/C=C(\O)c2ccccc2)/C(=C(\O)c2ccccc2)CCC1.
What is the InChIKey of (Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol?
The InChIKey is YMTLTNYXSRBFRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21NO2/c1-22-14-8-13-18(21(24)17-11-6-3-7-12-17)19(22)15-20(23)16-9-4-2-5-10-16/h2-7,9-12,15H,8,13-14H2,1H3,(H,23,24)/p+1.
What are the key properties of (Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol?
(Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol has a molecular weight of 320.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(5Z)-5-[hydroxy(phenyl)methylidene]-1-methyl-3,4-dihydro-2H-pyridin-1-ium-6-yl]-1-phenylethenol is sourced from PubChem (CID 23266086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).