[4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium

C13H20N3O2+ — CID 23937511

IUPAC[4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium
SMILESCN(C)c1ccc(C=[N+](O)C(C)(C)C=NO)cc1
InChIInChI=1S/C13H19N3O2/c1-13(2,10-14-17)16(18)9-11-5-7-12(8-6-11)15(3)4/h5-10H,1-4H3,(H-,17,18)/p+1
InChIKeyWPGPBCYUSWFECH-UHFFFAOYSA-O
MW250.32 g/mol
LogP1.81
Rot. Bonds4

About [4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium

[4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium (PubChem CID 23937511) has the molecular formula C13H20N3O2+ and a molecular weight of 250.32 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium
PubChem CID23937511
Molecular FormulaC13H20N3O2+
Molecular Weight250.32 g/mol
Exact Mass250.16
IUPAC Name[4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium
SMILESCN(C)c1ccc(C=[N+](O)C(C)(C)C=NO)cc1
InChIInChI=1S/C13H19N3O2/c1-13(2,10-14-17)16(18)9-11-5-7-12(8-6-11)15(3)4/h5-10H,1-4H3,(H-,17,18)/p+1
InChIKeyWPGPBCYUSWFECH-UHFFFAOYSA-O
XLogP1.81
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium?
The IUPAC name of [4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium (CID 23937511) is [4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium.
What is the SMILES notation for [4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium?
The canonical SMILES for [4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium is CN(C)c1ccc(C=[N+](O)C(C)(C)C=NO)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium?
The InChIKey is WPGPBCYUSWFECH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,10-14-17)16(18)9-11-5-7-12(8-6-11)15(3)4/h5-10H,1-4H3,(H-,17,18)/p+1.
What are the key properties of [4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium?
[4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium has a molecular weight of 250.32 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]methylidene-hydroxy-(1-hydroxyimino-2-methylpropan-2-yl)azanium is sourced from PubChem (CID 23937511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).