1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate

C17H16N2O — CID 13125394

IUPAC1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate
SMILESCC1(C)C([O-])=N[N+]1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2O/c1-17(2)16(20)18-19(17)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyUWSQDUDQCQTIKY-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.00
Rot. Bonds2

About 1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate

1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate (PubChem CID 13125394) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate.

Molecular Properties

Compound Name1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate
PubChem CID13125394
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate
SMILESCC1(C)C([O-])=N[N+]1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2O/c1-17(2)16(20)18-19(17)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyUWSQDUDQCQTIKY-UHFFFAOYSA-N
XLogP2.00
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.00
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

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CID 95250
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CID 247140
Acetophenone azine
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(3Z,5E)-3,6-diphenyl-4,5-diazaocta-3,5-diene
CID 5894538
2-benzhydrylidene-3H-diazet-2-ium-4-olate
CID 12869026
Diphenylmethanone dimethylhydrazone
CID 290922
2-Propanamine, N-(diphenylmethylene)-2-methyl-
CID 613754
1-phenyl-N-(1-phenylpropylideneamino)propan-1-imine
CID 282596
1-Phenyl-1-propanone (1-phenylpropylidene)hydrazone
CID 7114816
(E)-2-methyl-N-[(E)-(2-methyl-1-phenylpropylidene)amino]-1-phenylpropan-1-imine
CID 9555052
c-phenyl-N-(t-butyl)-c-phenylnitrone
CID 13459480

Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate?
The IUPAC name of 1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate (CID 13125394) is 1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate.
What is the SMILES notation for 1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate?
The canonical SMILES for 1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate is CC1(C)C([O-])=N[N+]1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate?
The InChIKey is UWSQDUDQCQTIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-17(2)16(20)18-19(17)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of 1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate?
1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate has a molecular weight of 264.33 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylidene-4,4-dimethyldiazet-1-ium-3-olate is sourced from PubChem (CID 13125394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).