Geometry & MOs

Info

ID:	219706
PubChem CID:	85164610
Reduced:	N2S6H22C27 (1)
Stoich.:	A2B6C22D27 (1)
Weight, g/mol:	567.287983
ΔH_f, kcal/mol:	165.92
Dipole, Da:	10.59
IP(EA), eV:	-8.47(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[N'-[3-acetamido-6-carboxy-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]carbamimidoyl]azanium;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC1=C(SC(=CC2=CC=C(C=C2)C#N)S1)SCCCSC3=C(SC(=CC4=CC=C(C=C4)C#N)S3)C

DOS

IR

Vibrations