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Isometamidium Bromide Hydrobromide

CAT: 0572-TRC-I821265-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I821265-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4174-69-0
Synonyms
Isometamidium Bromide Hydrobromide; Phenanthridinium, 3-amino-8-[3-[3-(aminoiminomethyl)phenyl]-2-triazen-1-yl]-5-ethyl-6-phenyl-, bromide, hydrobromide (1:1:1); Phenanthridinium, 8-[3-(m-amidinophenyl)-2-triazeno]-3-amino-5-ethyl-6-phenyl-, bromide, hydrobromide (8CI); M and B 4180
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
Br.[Br-].CC[n+]1c(c2ccccc2)c3cc(ccc3c4ccc(N)cc14)N=NNc5cccc(c5)C(=N)N
Molecular Formula
C28 H26 N7 . Br . Br H
Molecular Weight
621.37
InChI
InChI=1S/C28H25N7.2BrH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);2*1H
Additionnal Information
IUPAC name: 3-[(2E)-2-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)iminohydrazinyl]benzenecarboximidamide;bromide;hydrobromide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Isometamidium bromide
CAS Number4174-69-0
PubChem CID199439
IUPAC Name3-[2-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)iminohydrazinyl]benzenecarboximidamide;bromide;hydrobromide
Molecular FormulaC28H27Br2N7
Molecular Weight621.4
Topological Polar Surface Area117
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity735
SMILES
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N.Br.[Br-]
InChI
InChI=1S/C28H25N7.2BrH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);2*1H
InChIKey
ZLKRCDXAXRAULJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isometamidium bromide
CAS: 4174-69-0
CID: 199439
Formula: C28H27Br2N7
MW: 621.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight621.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass621.06742
Monoisotopic Mass619.06947
Topological Polar Surface Area117 Ų
Heavy Atom Count37
Formal Charge0
Complexity735
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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