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XE 820

CAT: 0013-GTR19192359Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19192359Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
XE 820
CAS Number
71791-90-7
Smiles
CN (CCOC (=O) C1=C (C) NC (C) =C (C1c1cccc (c1) [N+] ([O-]) =O) C (=O) OCCN (C) Cc1ccccc1) Cc1ccccc1
Molecular Formula
C35H40N4O6
Molecular Weight
612.72
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

XE 820

structure given in first source

CAS Number71791-90-7
PubChem CID194412
IUPAC Namebis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Molecular FormulaC35H40N4O6
Molecular Weight612.7
XLogP5.4
Topological Polar Surface Area117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Heavy Atom Count45
Formal Charge0
Complexity1010
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(C)CC4=CC=CC=C4
InChI
InChI=1S/C35H40N4O6/c1-25-31(34(40)44-20-18-37(3)23-27-12-7-5-8-13-27)33(29-16-11-17-30(22-29)39(42)43)32(26(2)36-25)35(41)45-21-19-38(4)24-28-14-9-6-10-15-28/h5-17,22,33,36H,18-21,23-24H2,1-4H3
InChIKey
IBSBJKKZJRFYFN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of XE 820
CAS: 71791-90-7
CID: 194412
Formula: C35H40N4O6
MW: 612.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.7
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Exact Mass612.29478501
Monoisotopic Mass612.29478501
Topological Polar Surface Area117 Ų
Heavy Atom Count45
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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