Geometry & MOs

Info

ID:

182092

PubChem CID:

76839960

Reduced:

ON2S4C33H33 (1)

Stoich.:

AB2C4D33E33 (1)

Weight, g/mol:

493.249809

ΔHf, kcal/mol:

76.36

Dipole, Da:

1.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.745724

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propoxypropane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C=CC(=C2)S(=O)C)SC1=CC3=CC4=CC(=CC5=[N+](C6=C(S5)C=CC7=C6C=CS7)CC)CCC4CC3

DOS

IR

Vibrations