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Basic violet 3

CAT: 0926-FB172764-01Size: 10 KgDry Ice: NoHazardous: No
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CAT#:0926-FB172764-01Size:10 Kg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
67939-65-5
Smiles
CC (=O) [O-].CN (C) C1=CC=C (C=C1) C (=C2C=CC (=[N+] (C) C) C=C2) C3=CC=C (C=C3) N (C) C
Molecular Formula
C25H30N3·C2H3O2
Molecular Weight
431.57 g/mol
Controlled
No

Chemical Information

Methanaminium, N-(4-(bis(4-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, acetate (1:1)
CAS Number67939-65-5
PubChem CID106183
IUPAC Name[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium acetate
Molecular FormulaC27H33N3O2
Molecular Weight431.6
Topological Polar Surface Area49.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity567
SMILES
CC(=O)[O-].CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C25H30N3.C2H4O2/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;1-2(3)4/h7-18H,1-6H3;1H3,(H,3,4)/q+1;/p-1
InChIKey
WJZAWAXCKDHVBC-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Methanaminium, N-(4-(bis(4-(dimethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, acetate (1:1)
CAS: 67939-65-5
CID: 106183
Formula: C27H33N3O2
MW: 431.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass431.25727730
Monoisotopic Mass431.25727730
Topological Polar Surface Area49.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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