Geometry & MOs

Info

ID:	226453
PubChem CID:	87457394
Reduced:	BrS2O3N6C22H27 (1)
Stoich.:	AB2C3D6E22F27 (1)
Weight, g/mol:	230.140571
ΔH_f, kcal/mol:	-31.99
Dipole, Da:	2.83
IP(EA), eV:	-8.7(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[1-[4-(cyanoamino)butyl]pyridin-1-ium-3-yl]methylcyanamide

Drug info:

PubChemData

Smile

CC1=CN=C(C=C1)S(=O)(=O)/N=[S@@](\C)/C2=CC=C(C=C2)NC3=NC=C(C(=N3)N[C@H](C)C(C)(C)O)Br

DOS

IR

Vibrations