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MEN935

CAT: 0013-GTR19199962-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199962-03Size:100 mg
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Description
MEN935
CAS Number
75708-29-1
Smiles
Cl.CC (C) (CCn1c2ccccc2[nH]c1=O) NCC (O) COc1cccc2ccccc12
Molecular Formula
C25H30ClN3O3
Molecular Weight
455.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Men 935

RN given refers to mono-HCl; structure given in first source

CAS Number75708-29-1
PubChem CID10049692
IUPAC Name3-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-methylbutyl]-1H-benzimidazol-2-one;hydrochloride
Molecular FormulaC25H30ClN3O3
Molecular Weight456.0
Topological Polar Surface Area73.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity599
SMILES
CC(C)(CCN1C2=CC=CC=C2NC1=O)NCC(COC3=CC=CC4=CC=CC=C43)O.Cl
InChI
InChI=1S/C25H29N3O3.ClH/c1-25(2,14-15-28-22-12-6-5-11-21(22)27-24(28)30)26-16-19(29)17-31-23-13-7-9-18-8-3-4-10-20(18)23;/h3-13,19,26,29H,14-17H2,1-2H3,(H,27,30);1H
InChIKey
WXUATBZTSZGPQT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Men 935
CAS: 75708-29-1
CID: 10049692
Formula: C25H30ClN3O3
MW: 456.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass455.1975695
Monoisotopic Mass455.1975695
Topological Polar Surface Area73.8 Ų
Heavy Atom Count32
Formal Charge0
Complexity599
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
MBS5774200MEN935

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