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Nicergoline N-Oxide

CAT: 0572-TRC-N317200-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N317200-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2061916-37-6
Synonyms
Nicergoline N-Oxide
Hazard Statement
Harmful if swallowed
Smiles
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N+](C)([O-])[C@@H]1Cc4cn(C)c5cccc2c45
Molecular Formula
C24 H26 Br N3 O4
Molecular Weight
500.385
InChI
InChI=1S/C24H26BrN3O4/c1-27-12-17-8-21-24(31-3,19-5-4-6-20(27)22(17)19)9-15(13-28(21,2)30)14-32-23(29)16-7-18(25)11-26-10-16/h4-7,10-12,15,21H,8-9,13-14H2,1-3H3/t15-,21-,24+,28?/m1/s1
Additionnal Information
IUPAC name: [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-7-oxido-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-7-ium-9-yl]methyl 5-bromopyridine-3-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Nicergoline N-Oxide
CAS Number2061916-37-6
PubChem CID169444583
IUPAC Name[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-7-oxido-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-7-ium-9-yl]methyl 5-bromopyridine-3-carboxylate
Molecular FormulaC24H26BrN3O4
Molecular Weight500.4
XLogP2.6
Topological Polar Surface Area71.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity727
SMILES
CN1C=C2C[C@@H]3[C@](C[C@H](C[N+]3(C)[O-])COC(=O)C4=CC(=CN=C4)Br)(C5=C2C1=CC=C5)OC
InChI
InChI=1S/C24H26BrN3O4/c1-27-12-17-8-21-24(31-3,19-5-4-6-20(27)22(17)19)9-15(13-28(21,2)30)14-32-23(29)16-7-18(25)11-26-10-16/h4-7,10-12,15,21H,8-9,13-14H2,1-3H3/t15-,21-,24+,28?/m1/s1
InChIKey
KNXLWIZDJBXHMM-YAUGFBMQSA-N
Chemical Structure
2D Structure
2D structure of Nicergoline N-Oxide
CAS: 2061916-37-6
CID: 169444583
Formula: C24H26BrN3O4
MW: 500.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.4
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass499.11067
Monoisotopic Mass499.11067
Topological Polar Surface Area71.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity727
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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