Geometry & MOs

Info

ID:

215510

PubChem CID:

85084843

Reduced:

S3N10O12C40H70 (1)

Stoich.:

A3B10C12D40E70 (1)

Weight, g/mol:

978.43873

ΔHf, kcal/mol:

-623.5

Dipole, Da:

9.9

IP(EA), eV:

 -8.82(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;2,3-dioctyl-2-sulfobutanedioic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(C(C)O)NC(=O)C(CS)N

DOS

IR

Vibrations