(1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate

C13H16N2O — CID 13125424

IUPAC(1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate
SMILESC/C(Cc1ccccc1)=[N+]1\N=C([O-])C1(C)C
InChIInChI=1S/C13H16N2O/c1-10(9-11-7-5-4-6-8-11)15-13(2,3)12(16)14-15/h4-8H,9H2,1-3H3/b15-10+
InChIKeyFZMDDIPWZJHAJA-XNTDXEJSSA-N
MW216.28 g/mol
LogP1.17
Rot. Bonds2

About (1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate

(1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate (PubChem CID 13125424) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate.

Molecular Properties

Compound Name(1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate
PubChem CID13125424
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate
SMILESC/C(Cc1ccccc1)=[N+]1\N=C([O-])C1(C)C
InChIInChI=1S/C13H16N2O/c1-10(9-11-7-5-4-6-8-11)15-13(2,3)12(16)14-15/h4-8H,9H2,1-3H3/b15-10+
InChIKeyFZMDDIPWZJHAJA-XNTDXEJSSA-N
XLogP1.17
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzhydrylidene-3H-diazet-2-ium-4-olate
CID 12869026
N-tert-butyl-1-phenylethanimine
CID 11008442
N-methyl-N-[(E)-4-phenylbutan-2-ylideneamino]methanamine
CID 5943654
N-tert-butyl-3-phenylcyclobutan-1-imine
CID 11367667
(2Z)-2-benzylidene-3H-diazet-2-ium-4-olate
CID 12869034
(2E)-2-(1-phenylethylidene)-3H-diazet-2-ium-4-olate
CID 12869044
(2Z)-2-(1-phenylethylidene)-3H-diazet-2-ium-4-olate
CID 12869046
2-(1,3-diphenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate
CID 12869048
2-benzhydrylidene-3-methyl-3H-diazet-2-ium-4-olate
CID 13016315
1-Benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate
CID 13125394
(2E)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate
CID 13125402
(2Z)-2-(1-phenylpropan-2-ylidene)-3H-diazet-2-ium-4-olate
CID 13125404

Frequently Asked Questions

What is the IUPAC name of (1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate?
The IUPAC name of (1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate (CID 13125424) is (1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate.
What is the SMILES notation for (1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate?
The canonical SMILES for (1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate is C/C(Cc1ccccc1)=[N+]1\N=C([O-])C1(C)C.
What is the InChIKey of (1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate?
The InChIKey is FZMDDIPWZJHAJA-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10(9-11-7-5-4-6-8-11)15-13(2,3)12(16)14-15/h4-8H,9H2,1-3H3/b15-10+.
What are the key properties of (1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate?
(1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate has a molecular weight of 216.28 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-4,4-dimethyl-1-(1-phenylpropan-2-ylidene)diazet-1-ium-3-olate is sourced from PubChem (CID 13125424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).