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Chemical Product CAS:2126-78-5Ergoline-8-carboxamide,9,10-didehydro-N,N-diethyl-6-methyl-, (8a)-

CAS:2126-78-5
Ergoline-8-carboxamide,9,10-didehydro-N,N-diethyl-6-methyl-, (8a)-

  • CAS No:

    2126-78-5
  • Name:

    Ergoline-8-carboxamide,9,10-didehydro-N,N-diethyl-6-methyl-, (8a)-
  • Molecular Formula:

    C20H25 N3 O
  • Molecular Weight:

    268.31
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Ergoline-8-carboxamide,9,10-didehydro-N,N-die ( CASNO:2126-78-5 )

Identification and Related Records
Name:
Ergoline-8-carboxamide,9,10-didehydro-N,N-diethyl-6-methyl-, (8a)-
CAS Registry number:
2126-78-5
Iupac name:
(9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,
3-fg]quinoline-9-carboxamide
Synonyms:
Isolysergamide,N,N-diethyl- (6CI,7CI)
Indolo[4,3-fg]quinoline, ergoline-8-carboxamide deriv.
(+)-Isolysergic acid diethylamide
D-Iso-LSD
D-Isolysergic acid diethylamide
D-iso-Lysergic acid N,N-diethylamide
Iso-LSD
Iso-lysergide
Isolysergic aciddiethylamide
N,N-Diethylisolysergamide
iso-LSD
Molecular Formula:
C20H25 N3 O
Molecular Weight:
268.31
Inchi:
InChI=1/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18?/m1/s1
Canonical SMILES:
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
Isomers smiles:
CCN(CC)C(=O)[C@H]1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
Chemical and Physical Properties
Density:
1.21g/cm3
Boiling Point:
541.3°Cat760mmHg
Vapour:
8.82E-12mmHg at 25°C
Refractive Index:
1.651
Flash Point:
281.2°C
Computed Properties:
Molecular Weight:323.432 [g/mol]
Molecular Formula:C20H25N3O
XLogP3:3
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:3
Tautomer Count:2
Exact Mass:323.199762
MonoIsotopic Mass:323.199762
Topological Polar Surface Area:39.3
Heavy Atom Count:24
Formal Charge:0
Complexity:527
Isotope Atom Count:0
Defined Atom Stereocenter Count:1
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:4
Effective Rotor Count:4.8
Conformer Sampling RMSD:0.8
CID Conformer Count:9
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