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BMVC-8C3O 5mg

CAT: 0628-A22052-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A22052-5Size:5 mg
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CAS Number
1301708-12-2

Chemical Information

Bmvc-8C3O
CAS Number1301708-12-2
PubChem CID52934752
IUPAC Name9-[2-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide
Molecular FormulaC42H53I3N4O3
Molecular Weight1042.6
Topological Polar Surface Area40.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Heavy Atom Count52
Formal Charge0
Complexity944
SMILES
C[N+]1=CC=C(C=C1)/C=C/C2=CC3=C(N(C4=C3C=C(C=C4)/C=C/C5=CC=[N+](C=C5)C)CCOCCOCCOCC[N+]6(CCCCC6)C)C=C2.[I-].[I-].[I-]
InChI
InChI=1S/C42H53N4O3.3HI/c1-43-19-15-35(16-20-43)7-9-37-11-13-41-39(33-37)40-34-38(10-8-36-17-21-44(2)22-18-36)12-14-42(40)45(41)23-27-47-29-31-49-32-30-48-28-26-46(3)24-5-4-6-25-46;;;/h7-22,33-34H,4-6,23-32H2,1-3H3;3*1H/q+3;;;/p-3
InChIKey
DKMJOQQQBQBOMV-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Bmvc-8C3O
CAS: 1301708-12-2
CID: 52934752
Formula: C42H53I3N4O3
MW: 1042.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1042.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Exact Mass1042.1252
Monoisotopic Mass1042.1252
Topological Polar Surface Area40.4 Ų
Heavy Atom Count52
Formal Charge0
Complexity944
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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