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BPH-1358

CAT: 0127-BUP12065-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12065-02Size:10 mg
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CAS Number
5352-53-4
Synonyms
NSC50460
Purity
=98%
Smiles
O=C(C1=CC=C(C2=CC=C(C(NC3=CC=CC(C4=NCCN4)=C3)=O)C=C2)C=C1)NC5=CC=CC(C6=NCCN6)=C5.[H]Cl.[H]Cl

Chemical Information

N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl]phenyl]benzamide;dihydrochloride
CAS Number5352-53-4
PubChem CID139600276
IUPAC NameN-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl]phenyl]benzamide;dihydrochloride
Molecular FormulaC32H30Cl2N6O2
Molecular Weight601.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity873
SMILES
C1CN=C(N1)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)NC5=CC=CC(=C5)C6=NCCN6.Cl.Cl
InChI
InChI=1S/C32H28N6O2.2ClH/c39-31(37-27-5-1-3-25(19-27)29-33-15-16-34-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32(40)38-28-6-2-4-26(20-28)30-35-17-18-36-30;;/h1-14,19-20H,15-18H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40);2*1H
InChIKey
ASVCJNSPDDRTOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl]phenyl]benzamide;dihydrochloride
CAS: 5352-53-4
CID: 139600276
Formula: C32H30Cl2N6O2
MW: 601.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass600.1807296
Monoisotopic Mass600.1807296
Topological Polar Surface Area107 Ų
Heavy Atom Count42
Formal Charge0
Complexity873
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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