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Benzoquinonium Dibromide

CAT: 0024-sc-203839ASize: 50 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-203839ASize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
311-09-1

Chemical Information

Benzenemethanaminium, N,N'-((3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)bis(imino-3,1-propanediyl))bis(N,N-diethyl-, chloride (1:2)
CAS Number311-09-1
PubChem CID54605938
IUPAC Namebenzyl-[3-[[4-[3-[benzyl(diethyl)azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl]-diethylazanium chloride
Molecular FormulaC34H50ClN4O2+
Molecular Weight582.2
Topological Polar Surface Area58.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count18
Heavy Atom Count41
Formal Charge1
Complexity774
SMILES
CC[N+](CC)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]
InChI
InChI=1S/C34H48N4O2.ClH/c1-5-37(6-2,27-29-17-11-9-12-18-29)23-15-21-35-31-25-34(40)32(26-33(31)39)36-22-16-24-38(7-3,8-4)28-30-19-13-10-14-20-30;/h9-14,17-20,25-26H,5-8,15-16,21-24,27-28H2,1-4H3;1H/p+1
InChIKey
CDXLNLASGZNDKJ-UHFFFAOYSA-O
Chemical Structure
2D Structure
2D structure of Benzenemethanaminium, N,N'-((3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)bis(imino-3,1-propanediyl))bis(N,N-diethyl-, chloride (1:2)
CAS: 311-09-1
CID: 54605938
Formula: C34H50ClN4O2+
MW: 582.2
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight582.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count18
Exact Mass581.3622295
Monoisotopic Mass581.3622295
Topological Polar Surface Area58.2 Ų
Heavy Atom Count41
Formal Charge1
Complexity774
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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