Geometry & MOs

Info

ID:

163847

PubChem CID:

74380543

Reduced:

S3N5O15C38H57 (1)

Stoich.:

A3B5C15D38E57 (1)

Weight, g/mol:

850.349266

ΔHf, kcal/mol:

-623.31

Dipole, Da:

15.89

IP(EA), eV:

 -9.07(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

azanium;[6-[[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl sulfate

Drug info:

PubChemData

Smile

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC(=CC=C3)NC(=O)NC4C(C(C(C(O4)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OCC5=CC=CC=C5)O)CC.[NH4+].[NH4+]

DOS

IR

Vibrations