Geometry & MOs

Info

ID:

13690

PubChem CID:

396913

Reduced:

O4N10H33C41 (1)

Stoich.:

A4B10C33D41 (1)

Weight, g/mol:

729.268625

ΔHf, kcal/mol:

249.11

Dipole, Da:

7.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.255350

Charge, e:

 1

Chem-info

IUPAC name:

4-[[3-cyano-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-1-ium-2-yl]-methylamino]-2-(dimethylamino)-5-methyl-1-(4-nitrophenyl)-4H-pyrido[3,2-b]indole-3-carbonitrile

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C3=C1C=C(C(=[N+]3C4=CC=C(C=C4)[N+](=O)[O-])N(C)C5C(=C(N(C6=C5N(C7=CC=CC=C76)C)C8=CC=C(C=C8)[N+](=O)[O-])N(C)C)C#N)C#N

DOS

IR

Vibrations