Geometry & MOs

Info

ID:	12216
PubChem CID:	132548
Reduced:	ClSO2N4C22H25 (1)
Stoich.:	ABC2D4E22F25 (1)
Weight, g/mol:	444.138675
ΔH_f, kcal/mol:	3.16
Dipole, Da:	5.42
IP(EA), eV:	-9.17(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-aminoethyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide

Drug info:

PubChemData

Smile

C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)N(CCN)CCNCC=CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations