Geometry & MOs

Info

ID:

191820

PubChem CID:

78190502

Reduced:

SO12N32C62H120 (1)

Stoich.:

AB12C32D62E120 (1)

Weight, g/mol:

521.328728

ΔHf, kcal/mol:

-529.37

Dipole, Da:

15.11

IP(EA), eV:

 -8.96(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C1CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(CCCNC(=O)C1)CC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)N)CCCN=C(N)N)CCCN=C(N)N)CCCCN)CCCCN)CCCN=C(N)N

DOS

IR

Vibrations