Geometry & MOs

Info

ID:

223223

PubChem CID:

85334707

Reduced:

O9N13C32H41 (1)

Stoich.:

A9B13C32D41 (1)

Weight, g/mol:

1325.142211

ΔHf, kcal/mol:

-226.6

Dipole, Da:

15.24

IP(EA), eV:

 -9.42(-2.1)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[2-[3-[2-[1,1-bis(hydroxymethyl)-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,5-dien-1-ylidene]ethylidene]-1,1-bis(hydroxymethyl)-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

Drug info:

PubChemData

Smile

CN1C(C(=O)NCC(=O)NC(C(=O)NC(=C2C=CC(=O)N=C2)C(=O)NC(C1=O)CCCCNC(=O)C3=CN=C(C=C3)N=N)CC(=O)O)CCCN=C(N)N

DOS

IR

Vibrations