Geometry & MOs

Info

ID:	443861
PubChem CID:	135260197
Reduced:	ClS2O7N8C55H63 (1)
Stoich.:	AB2C7D8E55F63 (1)
Weight, g/mol:	789.651625
ΔH_f, kcal/mol:	-60.94
Dipole, Da:	11.65
IP(EA), eV:	-8.55(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;9-octylheptadecan-9-amine

Drug info:

Smile

CN1CCN(CC1)CCCNC(=O)C2=C(C(=CN2CCC(CO)O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)C#CC5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)NC(CCN(C)C)CSC7=CC=CC=C7)[N+](=O)[O-]

DOS

IR

Vibrations