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Trequinsin Hydrochloride

CAT: 0572-TRC-T798103-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T798103-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78416-81-6
Synonyms
HL 725; 2,3,6,7-Tetrahydro-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-4H-pyrimido[6,1-a]isoquinolin-4-one Monohydrochloride;
Hazard Statement
Causes skin irritation
Smiles
CC1=CC(C)=CC(C)=C1/N=C2N(C)C(N3CCC4=CC(OC)=C(OC)C=C4C3=C/2)=O.Cl
Molecular Formula
C24H27N3O3 • (HCl)
Molecular Weight
441.95
InChI
InChI=1S/C24H27N3O3.ClH/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4;/h9-13H,7-8H2,1-6H3;1H/b25-22+;
Additionnal Information
IUPAC name: (E)-2-(mesitylimino)-9,10-dimethoxy-3-methyl-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one hydrochloride
Shipping Conditions
Room Temperature

Chemical Information

4H-Pyrimido[6,1-a]isoquinolin-4-one, 2,3,6,7-tetrahydro-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-, hydrochloride (1:1)
CAS Number78416-81-6
PubChem CID3060974
IUPAC Name9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
Molecular FormulaC24H28ClN3O3
Molecular Weight441.9
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity708
SMILES
CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C.Cl
InChI
InChI=1S/C24H27N3O3.ClH/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4;/h9-13H,7-8H2,1-6H3;1H
InChIKey
DTCZZBVPTHVXFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4H-Pyrimido[6,1-a]isoquinolin-4-one, 2,3,6,7-tetrahydro-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-, hydrochloride (1:1)
CAS: 78416-81-6
CID: 3060974
Formula: C24H28ClN3O3
MW: 441.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass441.1819195
Monoisotopic Mass441.1819195
Topological Polar Surface Area54.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity708
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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Alternative Products

CatalogName
HY-18740A-01Trequinsin (hydrochloride)
BUP20596Trequinsin hydrochloride
217846Trequinsin, Hydrochloride (9,10-Dimethoxy-2-mesitylimino-3-methyl-2,3,6,7-tetrahydro-4H-pyrimido- (6,1-a) -isoquinolin-4-one, HCl, HL 725)
GTR19241578-01Trequinsin
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