Geometry & MOs

Info

ID:	312093
PubChem CID:	126602799
Reduced:	NPO9C25H40 (1)
Stoich.:	ABC9D25E40 (1)
Weight, g/mol:	349.111253
ΔH_f, kcal/mol:	-410.74
Dipole, Da:	6.07
IP(EA), eV:	-9.44(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine

Drug info:

PubChemData

Smile

C1CCCCC2(CCC3(CCCC1)C(=O)CC2/C=C\C(=O)N3)C4C(C(C(O4)CCOP(=O)(O)O)O)O

DOS

IR

Vibrations