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EAD1

CAT: 0926-UQC38826-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-UQC38826-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1644388-26-0
Smiles
CC (C) (C) OC (=O) N1CCCC2=C1C=CC (=N2) CN
Molecular Formula
C26H28Cl2F3N7O2
Molecular Weight
598.4 g/mol
Controlled
No

Chemical Information

N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine
CAS Number1644388-26-0
PubChem CID118735232
IUPAC NameN-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine
Molecular FormulaC24H27Cl2N7
Molecular Weight484.4
XLogP3.9
Topological Polar Surface Area70.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity563
SMILES
CN(CCNCC1=CN(N=N1)CC2=CC=C(C=C2)Cl)CCNC3=C4C=CC(=CC4=NC=C3)Cl
InChI
InChI=1S/C24H27Cl2N7/c1-32(13-11-29-23-8-9-28-24-14-20(26)6-7-22(23)24)12-10-27-15-21-17-33(31-30-21)16-18-2-4-19(25)5-3-18/h2-9,14,17,27H,10-13,15-16H2,1H3,(H,28,29)
InChIKey
NUQMXKCBSUXVTG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine
CAS: 1644388-26-0
CID: 118735232
Formula: C24H27Cl2N7
MW: 484.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.4
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass483.1704993
Monoisotopic Mass483.1704993
Topological Polar Surface Area70.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity563
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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