[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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Related Compounds

1-[4-(dimethylamino)phenyl]-N-[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]methanimine oxide
CID 5407754
CID 102273448
CID 102273448
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-dimethylazanium
CID 134924887
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
1-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]methanimine oxide
CID 5221437
[(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid
CID 81222717
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-[[4-(dimethylamino)phenyl]methylideneamino]urea
CID 5355984
4-[(E)-[(E)-(4-iodophenyl)methylidenehydrazinylidene]methyl]-N,N-dimethylaniline
CID 154979865

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).