Geometry & MOs

Info

ID:

297280

PubChem CID:

117614372

Reduced:

N3S4O16C42H54 (1)

Stoich.:

A3B4C16D42E54 (1)

Weight, g/mol:

1341.402188

ΔHf, kcal/mol:

-603.18

Dipole, Da:

8.03

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.561362

Charge, e:

 1

Chem-info

IUPAC name:

1-[(1E,3E,5Z)-5-[1-[6-[2-[2-[(2S,3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-2,3-bis(4-sulfobutyl)isoindol-2-ium-5-sulfonic acid

Drug info:

PubChemData

Smile

CC\1(C2=C(C=CC(=C2)S(=O)(=O)O)N(/C1=C\C=C\C=C\C3=[N+](C(C4=C3C=CC(=C4)S(=O)(=O)O)(C)CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)CCCCCC(=O)ON5C(=O)CCC5=O)C

DOS

IR

Vibrations