(Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium

C16H16N3O2+ — CID 155402089

IUPAC(Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium
SMILESCc1nccn1Cc1ccc(/C=[N+](\O)c2ccccc2)o1
InChIInChI=1S/C16H16N3O2/c1-13-17-9-10-18(13)11-15-7-8-16(21-15)12-19(20)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3/q+1/b19-12-
InChIKeyFNSGTKLYPBCYGT-UNOMPAQXSA-N
MW282.32 g/mol
LogP2.99
Rot. Bonds4

About (Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium

(Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium (PubChem CID 155402089) has the molecular formula C16H16N3O2+ and a molecular weight of 282.32 g/mol. Its IUPAC name is (Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium.

Molecular Properties

Compound Name(Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium
PubChem CID155402089
Molecular FormulaC16H16N3O2+
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name(Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium
SMILESCc1nccn1Cc1ccc(/C=[N+](\O)c2ccccc2)o1
InChIInChI=1S/C16H16N3O2/c1-13-17-9-10-18(13)11-15-7-8-16(21-15)12-19(20)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3/q+1/b19-12-
InChIKeyFNSGTKLYPBCYGT-UNOMPAQXSA-N
XLogP2.99
TPSA54.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methylimidazole
CID 158634472
benzylidene-methoxy-[4-[(2-methylimidazol-1-yl)methyl]phenyl]azanium
CID 123455846
2-[2-[(2-methylimidazol-1-yl)methyl]phenyl]acetamide
CID 146841548
ethane;1-[(2-methoxyphenyl)methyl]-2-methylimidazole
CID 144668203
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]imidazole
CID 62301544
[4-[(2-methylimidazol-1-yl)methyl]phenyl]methanol
CID 70515805
3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline
CID 43168957
3-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 63573735
2-methyl-4-[(2-methylimidazol-1-yl)methyl]quinoline
CID 78995513
1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole
CID 131018890
4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide;hydrobromide
CID 74221652
2-[2-(2-methylimidazol-1-yl)ethylamino]-3-phenylpropan-1-ol
CID 63261116

Frequently Asked Questions

What is the IUPAC name of (Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium?
The IUPAC name of (Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium (CID 155402089) is (Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium.
What is the SMILES notation for (Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium?
The canonical SMILES for (Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium is Cc1nccn1Cc1ccc(/C=[N+](\O)c2ccccc2)o1.
What is the InChIKey of (Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium?
The InChIKey is FNSGTKLYPBCYGT-UNOMPAQXSA-N. The full InChI is InChI=1S/C16H16N3O2/c1-13-17-9-10-18(13)11-15-7-8-16(21-15)12-19(20)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3/q+1/b19-12-.
What are the key properties of (Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium?
(Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium has a molecular weight of 282.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hydroxy-[[5-[(2-methylimidazol-1-yl)methyl]furan-2-yl]methylidene]-phenylazanium is sourced from PubChem (CID 155402089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).