Geometry & MOs

Info

ID:

215156

PubChem CID:

85084281

Reduced:

S2N5O13H29C30 (1)

Stoich.:

A2B5C13D29E30 (1)

Weight, g/mol:

730.31658

ΔHf, kcal/mol:

-383.9

Dipole, Da:

18.98

IP(EA), eV:

 -9.43(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-5-(diaminomethylideneamino)pentanoic acid;[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone

Drug info:

PubChemData

Smile

CC(=O)OC1=C(C=C(C=C1)C(=O)OCC=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC(C)(C)C(=O)O)C4=CSC(=N4)N)SC2)C(=O)O)OC(=O)C

DOS

IR

Vibrations