Geometry & MOs

Info

ID:

327984

PubChem CID:

126691628

Reduced:

N2S2O9C34H35 (1)

Stoich.:

A2B2C9D34E35 (1)

Weight, g/mol:

736.143038

ΔHf, kcal/mol:

-270.54

Dipole, Da:

11.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.286095

Charge, e:

 0

Chem-info

IUPAC name:

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]-4-sulfobenzoic acid

Drug info:

PubChemData

Smile

C1CC2=CC3=C(C4=CC5=C(C=C4C=C3C=C2N(C1)CCCS(=O)[O-])N(CCC5)CCCS(=O)(=O)O)C6=C(C=C(C=C6)C(=O)O)C(=O)O

DOS

IR

Vibrations