Geometry & MOs

Info

ID:

161276

PubChem CID:

57391229

Reduced:

BrClN4O4C31H32 (1)

Stoich.:

ABC4D4E31F32 (1)

Weight, g/mol:

559.211208

ΔHf, kcal/mol:

-7.75

Dipole, Da:

12.7

IP(EA), eV:

 -8.65(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-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.[Br-]

DOS

IR

Vibrations