Geometry & MOs

Info

ID:

62742

PubChem CID:

26736551

Reduced:

SN4O4C23H28 (1)

Stoich.:

AB4C4D23E28 (1)

Weight, g/mol:

532.254657

ΔHf, kcal/mol:

-108.12

Dipole, Da:

7.34

IP(EA), eV:

 -8.96(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-O-[(2S,3R,6S)-4-methoxy-16,18-dioxa-10-azoniapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)NC(=O)CCC2=NC3=C(N2C)C=CC(=C3)S(=O)(=O)N4CCOCC4

DOS

IR

Vibrations