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Siramesine 25mg

CAT: 0628-A13036-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A13036-25Size:25 mg
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CAS Number
147817-50-3

Chemical Information

Siramesine
CAS Number147817-50-3
PubChem CID9829526
IUPAC Name1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
Molecular FormulaC30H31FN2O
Molecular Weight454.6
XLogP6
Topological Polar Surface Area17.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity656
SMILES
C1CN(CCC12C3=CC=CC=C3CO2)CCCCC4=CN(C5=CC=CC=C54)C6=CC=C(C=C6)F
InChI
InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2
InChIKey
XWAONOGAGZNUSF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Siramesine
CAS: 147817-50-3
CID: 9829526
Formula: C30H31FN2O
MW: 454.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.6
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass454.24204178
Monoisotopic Mass454.24204178
Topological Polar Surface Area17.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity656
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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