Geometry & MOs

Info

ID:	83186
PubChem CID:	49857258
Reduced:	NOC16H26 (2)
Stoich.:	ABC16D26 (2)
Weight, g/mol:	496.402879
ΔH_f, kcal/mol:	-79.83
Dipole, Da:	3.22
IP(EA), eV:	-9.02(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3R,9S,9aS)-9-[5-[(1R,3R,9R,9aS)-9-ethenyl-3-methyl-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]pentyl]-3-methyl-1-pent-4-enyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(=C)C(=O)[C@H](CCCCC[C@H]1CCCN[C@@H]1[C@@H](CCCC=C)C(=O)C(=C)C)[C@@H]2[C@H](CCCN2)C=C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(=C)C(=O)[C@H](CCCCC[C@H]1CCCN[C@@H]1[C@@H](CCCC=C)C(=O)C(=C)C)[C@@H]2[C@H](CCCN2)C=C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):