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EML-405

CAT: 0013-GTR19210099-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210099-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
EML-405
CAS Number
2101954-79-2
Smiles
C (=O) (C1=C (NC2=CC=CC=C2) C=C (C (=O) N3CCC (CCN4CCCC4) CC3) C=C1) N5CCC (CCN6CCCC6) CC5
Molecular Formula
C36H51N5O2
Molecular Weight
585.82
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[2-(Phenylamino)-1,4-Phenylene]bis({4-[2-(Pyrrolidin-1-Yl)ethyl]piperidin-1-Yl}methanone)
CAS Number2101954-79-2
PubChem CID126480585
IUPAC Name[3-anilino-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
Molecular FormulaC36H51N5O2
Molecular Weight585.8
XLogP6.2
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity865
SMILES
C1CCN(C1)CCC2CCN(CC2)C(=O)C3=CC(=C(C=C3)C(=O)N4CCC(CC4)CCN5CCCC5)NC6=CC=CC=C6
InChI
InChI=1S/C36H51N5O2/c42-35(40-24-14-29(15-25-40)12-22-38-18-4-5-19-38)31-10-11-33(34(28-31)37-32-8-2-1-3-9-32)36(43)41-26-16-30(17-27-41)13-23-39-20-6-7-21-39/h1-3,8-11,28-30,37H,4-7,12-27H2
InChIKey
MJSAAVJPPGYWEY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [2-(Phenylamino)-1,4-Phenylene]bis({4-[2-(Pyrrolidin-1-Yl)ethyl]piperidin-1-Yl}methanone)
CAS: 2101954-79-2
CID: 126480585
Formula: C36H51N5O2
MW: 585.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight585.8
XLogP36.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass585.40427589
Monoisotopic Mass585.40427589
Topological Polar Surface Area59.1 Ų
Heavy Atom Count43
Formal Charge0
Complexity865
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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