Geometry & MOs

Info

ID:

53005

PubChem CID:

14709387

Reduced:

SN3H8C13 (1)

Stoich.:

AB3C8D13 (1)

Weight, g/mol:

351.008055

ΔHf, kcal/mol:

103.3

Dipole, Da:

1.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.353168

Charge, e:

 0

Chem-info

IUPAC name:

8-methyl-11-thia-13,16-diaza-1-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;perchlorate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=[N+]2C4=NC=CN=C4S3

DOS

IR

Vibrations