Geometry & MOs

Info

ID:

144144

PubChem CID:

53320135

Reduced:

S3O19N23C81H119 (1)

Stoich.:

A3B19C23D81E119 (1)

Weight, g/mol:

318.118608

ΔHf, kcal/mol:

-834.4

Dipole, Da:

14.1

IP(EA), eV:

 -8.24(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-(tritritiomethyl)guanidine

Drug info:

PubChemData

Smile

CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)C(C)C)CC3=CNC4=CC=CC=C43)CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N)CC6=CN=CN6

DOS

IR

Vibrations