Geometry & MOs

Info

ID:

161933

PubChem CID:

57393103

Reduced:

O3N5H31C35 (1)

Stoich.:

A3B5C31D35 (1)

Weight, g/mol:

637.14553

ΔHf, kcal/mol:

65.75

Dipole, Da:

5.47

IP(EA), eV:

 -8.33(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[(E)-3-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium;bromide

Drug info:

PubChemData

Smile

COC1=CN=CC(=C1)C2=CC=CC=C2CN(C3=CC=C(C=C3)N4CCNCC4)C(=O)C5=CC=C(O5)C6=CC=C(C=C6)C#N

DOS

IR

Vibrations