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CAT: 0127-OR1023754-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1023754-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
331001-62-8
Synonyms
(2Z) -2-[ (4-acetylphenyl) hydrazinylidene]-2- (3,3-dimethyl-4H-isoquinolin-1-yl) acetamide
Purity
95%
Smiles
CC(=O)C1=CC=C(C=C1)N/N=C(/C2=NC(CC3=CC=CC=C32)(C)C)\C(=O)N

Chemical Information

2-((4-Acetylphenyl)diazenyl)-2-(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)acetamide
CAS Number331001-62-8
PubChem CID3429861
IUPAC Name2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
Molecular FormulaC21H22N4O2
Molecular Weight362.4
XLogP3.5
Topological Polar Surface Area96.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity645
SMILES
CC(=O)C1=CC=C(C=C1)NN=C(C2=NC(CC3=CC=CC=C32)(C)C)C(=O)N
InChI
InChI=1S/C21H22N4O2/c1-13(26)14-8-10-16(11-9-14)24-25-19(20(22)27)18-17-7-5-4-6-15(17)12-21(2,3)23-18/h4-11,24H,12H2,1-3H3,(H2,22,27)
InChIKey
ALJIEVIJBAJISI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((4-Acetylphenyl)diazenyl)-2-(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)acetamide
CAS: 331001-62-8
CID: 3429861
Formula: C21H22N4O2
MW: 362.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.4
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass362.17427596
Monoisotopic Mass362.17427596
Topological Polar Surface Area96.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity645
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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