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Almotriptan dimer impurity

CAT: 0926-FDC16613-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FDC16613-02Size:1 mg
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CAS Number
1330166-13-6
MDL Number
MFCD28143330
Smiles
CN (C) CCC1=CNC2=C1C=C (C=C2) CC3=C (C4=C (N3) C=CC (=C4) CS (=O) (=O) N5CCCC5) CCN (C) C
Molecular Formula
C30H41N5O2S
Molecular Weight
535.7 g/mol
Controlled
No

Chemical Information

Almotriptan Dimer Impurity
CAS Number1330166-13-6
PubChem CID71313109
IUPAC Name2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine
Molecular FormulaC30H41N5O2S
Molecular Weight535.7
XLogP4.3
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity855
SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3=C(C4=C(N3)C=CC(=C4)CS(=O)(=O)N5CCCC5)CCN(C)C
InChI
InChI=1S/C30H41N5O2S/c1-33(2)15-11-24-20-31-28-9-7-22(17-26(24)28)19-30-25(12-16-34(3)4)27-18-23(8-10-29(27)32-30)21-38(36,37)35-13-5-6-14-35/h7-10,17-18,20,31-32H,5-6,11-16,19,21H2,1-4H3
InChIKey
VDRAYCJVAGIHOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Almotriptan Dimer Impurity
CAS: 1330166-13-6
CID: 71313109
Formula: C30H41N5O2S
MW: 535.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.7
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass535.29809674
Monoisotopic Mass535.29809674
Topological Polar Surface Area83.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity855
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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Alternative Products

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