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B 3785

CAT: 0931-T30282-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T30282-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
111435-97-3
Target
Others
Related Pathways
Others
Bioactivity
B 3785 is a biochemical.
Smiles
Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c3cc2=NCCCN2CCCC2)cc1 |w:27.31|
Molecular Formula
C31H29Cl2N5
Molecular Weight
542.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N,5-bis(4-chlorophenyl)-3-(3-pyrrolidin-1-ylpropylimino)phenazin-2-amine
CAS Number111435-97-3
PubChem CID456277
IUPAC NameN,5-bis(4-chlorophenyl)-3-(3-pyrrolidin-1-ylpropylimino)phenazin-2-amine
Molecular FormulaC31H29Cl2N5
Molecular Weight542.5
XLogP7.2
Topological Polar Surface Area43.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity936
SMILES
C1CCN(C1)CCCN=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=C(C=C5)Cl)C=C2NC6=CC=C(C=C6)Cl
InChI
InChI=1S/C31H29Cl2N5/c32-22-8-12-24(13-9-22)35-28-20-29-31(21-27(28)34-16-5-19-37-17-3-4-18-37)38(25-14-10-23(33)11-15-25)30-7-2-1-6-26(30)36-29/h1-2,6-15,20-21,35H,3-5,16-19H2
InChIKey
JXOCCMFKYQKRRH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N,5-bis(4-chlorophenyl)-3-(3-pyrrolidin-1-ylpropylimino)phenazin-2-amine
CAS: 111435-97-3
CID: 456277
Formula: C31H29Cl2N5
MW: 542.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.5
XLogP37.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass541.1800013
Monoisotopic Mass541.1800013
Topological Polar Surface Area43.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity936
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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