EB-3D

CAT: 0931-T7955-01Size: 1 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0931-T7955-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1839150-63-8

Target

Apoptosis, AChR, AMPK

Related Pathways

Chromatin/Epigenetic, Apoptosis, PI3K/Akt/mTOR signaling, Neuroscience

Purity

0.9948

Bioactivity

EB-3D is a potent and selective choline kinase alpha 1 (ChoKα1) inhibitor (IC50: 1 μM) with anti-cancer activity.

Smiles

[Br-].[Br-].CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(cc4)N(C)C)cc3)cc2)cc1

Molecular Formula

C30H36Br2N4O2

Molecular Weight

644.4

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

1,1'-(((Ethane-1,2-diylbis(oxy))bis(4,1-phenylene))bis(methylene))bis(4-(dimethylamino)pyridin-1-ium) bromide

CAS Number	1839150-63-8
PubChem CID	90467110
IUPAC Name	1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
Molecular Formula	C30H36Br2N4O2
Molecular Weight	644.4
Topological Polar Surface Area	32.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Heavy Atom Count	38
Formal Charge	0
Complexity	534

SMILES

CN(C)C1=CC=[N+](C=C1)CC2=CC=C(C=C2)OCCOC3=CC=C(C=C3)C[N+]4=CC=C(C=C4)N(C)C.[Br-].[Br-]

InChI

InChI=1S/C30H36N4O2.2BrH/c1-31(2)27-13-17-33(18-14-27)23-25-5-9-29(10-6-25)35-21-22-36-30-11-7-26(8-12-30)24-34-19-15-28(16-20-34)32(3)4;;/h5-20H,21-24H2,1-4H3;2*1H/q+2;;/p-2

InChIKey

SCXVGPSPZQBBDM-UHFFFAOYSA-L

Chemical Structure

2D Structure

CAS: 1839150-63-8

CID: 90467110

Formula: C30H36Br2N4O2

MW: 644.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	644.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	644.11845
Monoisotopic Mass	642.12050
Topological Polar Surface Area	32.7 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	534
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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