Geometry & MOs

Info

ID:

223880

PubChem CID:

85335695

Reduced:

SN3O8C33H35 (1)

Stoich.:

AB3C8D33E35 (1)

Weight, g/mol:

634.222311

ΔHf, kcal/mol:

-186.48

Dipole, Da:

35.94

IP(EA), eV:

 -8.68(-2.34)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[2-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-9-yl)ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-benzoxazol-3-ium-6-sulfonic acid

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2N3C1=C(CCC3)C=CC4=[N+](C5=C(O4)C=C(C=C5)S(=O)(=O)[O-])CCCCCC(=O)ON6C(=O)CCC6=O)C

DOS

IR

Vibrations