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YM17E 50mg

CAT: 0628-A20229-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A20229-50Size:50 mg
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CAS Number
124900-72-7

Chemical Information

1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CAS Number124900-72-7
PubChem CID180289
IUPAC Name1-cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea
Molecular FormulaC40H56N6O2
Molecular Weight652.9
XLogP8.2
Topological Polar Surface Area71.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count48
Formal Charge0
Complexity869
SMILES
CN(C)C1=CC=C(C=C1)NC(=O)N(CC2=CC(=CC=C2)CN(C3CCCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCCC5
InChI
InChI=1S/C40H56N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h13-15,20-28,37-38H,5-12,16-19,29-30H2,1-4H3,(H,41,47)(H,42,48)
InChIKey
LZQSLXDZJBXHRS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CAS: 124900-72-7
CID: 180289
Formula: C40H56N6O2
MW: 652.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight652.9
XLogP38.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass652.44647505
Monoisotopic Mass652.44647505
Topological Polar Surface Area71.2 Ų
Heavy Atom Count48
Formal Charge0
Complexity869
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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