Geometry & MOs

Info

ID:

327960

PubChem CID:

126691532

Reduced:

S2N3O10C40H49 (1)

Stoich.:

A2B3C10D40E49 (1)

Weight, g/mol:

847.211452

ΔHf, kcal/mol:

-371.34

Dipole, Da:

11.1

IP(EA), eV:

 -7.96(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[6,20-bis(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]-5-sulfobenzoyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CCCCN1CCCC2=CC(=C(C=C21)O)/C(=C\3/C=C4CCCN(C4=CC3=C)CCCS(=O)(=O)O)/C5=C(C=C(C=C5)S(=O)(=O)O)C(=O)N6CCC(CC6)C(=O)O

DOS

IR

Vibrations