Geometry & MOs

Info

ID:

161277

PubChem CID:

57391230

Reduced:

ClN4O4C31H32 (1)

Stoich.:

AB4C4D31E32 (1)

Weight, g/mol:

559.250965

ΔHf, kcal/mol:

19.88

Dipole, Da:

8.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.886943

Charge, e:

 1

Chem-info

IUPAC name:

[7-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-7-oxoheptyl]-dimethyl-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CN1C(=CC=C1[N+](=O)[O-])C[N+](C)(C)CC2=CC=C(C=C2)/C=C/C(=O)N3CC(C4=C3C=C(C5=CC=CC=C54)O)CCl

DOS

IR

Vibrations