Geometry & MOs

Info

ID:	424265
PubChem CID:	135121974
Reduced:	NSO5C42H70 (2)
Stoich.:	ABC5D42E70 (2)
Weight, g/mol:	170.105528
ΔH_f, kcal/mol:	-661.29
Dipole, Da:	2.2
IP(EA), eV:	-8.39(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyanoacetate;piperidin-1-ium

Drug info:

Smile

CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)CCC(=O)OCCC3CCN(CC3)CCSSCCN4CCC(CC4)CCOC(=O)CCC(=O)OC5=C(C6=C(C(=C5C)C)O[C@](CC6)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C

DOS

IR

Vibrations