Geometry & MOs

Info

ID:	440840
PubChem CID:	135231787
Reduced:	SN2O6C29H52 (1)
Stoich.:	AB2C6D29E52 (1)
Weight, g/mol:	519.379792
ΔH_f, kcal/mol:	-355.05
Dipole, Da:	11.2
IP(EA), eV:	-9.44(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine

Drug info:

PubChemData

Smile

CC(C)CCCC(C)CCCC(C)CCC/C(=C/CSCC(C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)/C

DOS

IR

Vibrations