Geometry & MOs

Info

ID:

449123

PubChem CID:

135296156

Reduced:

ON2C24H41 (2)

Stoich.:

AB2C24D41 (2)

Weight, g/mol:

617.489343

ΔHf, kcal/mol:

-84.41

Dipole, Da:

17.16

IP(EA), eV:

 -5.46(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[3-[1-(5-ethyl-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl)propan-2-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propyl]-5-methyl-3-propan-2-yl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine

Drug info:

PubChemData

Smile

CCCC[N+](CCCC)(CCCC)CC1=C/C(=C/N[C@@H]2CCCCC2N/C=C\3/C=C(C=C(C3=O)C)C[N+](CCCC)(CCCC)CCCC)/C(=O)C(=C1)C

DOS

IR

Vibrations