Geometry & MOs

Info

ID:	429981
PubChem CID:	135170036
Reduced:	S2N4O5C55H64 (1)
Stoich.:	A2B4C5D55E64 (1)
Weight, g/mol:	237.15175
ΔH_f, kcal/mol:	-85.39
Dipole, Da:	4.25
IP(EA), eV:	-7.95(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(E)-but-1-enyl]-N-methyl-N-phenylaniline

Drug info:

PubChemData

Smile

CC(=C)C(=O)NCCCNC(=O)C1=CC=C(C=C1)/C(=C\C=C/2\C(C3=C(N2CCCS(=O)(=O)O)C=CC4=CC=CC=C43)(C)C)/C=C/C(=C)C(C)(C)C5=C(C=CC6=CC=CC=C65)NCCCSC

DOS

IR

Vibrations