Geometry & MOs

Info

ID:

215638

PubChem CID:

85085017

Reduced:

ClS3O8N9C56H60 (1)

Stoich.:

AB3C8D9E56F60 (1)

Weight, g/mol:

1082.372698

ΔHf, kcal/mol:

-57.37

Dipole, Da:

50.06

IP(EA), eV:

 -6.22(-2.71)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(4-methoxyphenyl)methyl 3-[(1,4-diamino-5,6,7,8-tetrahydroquinazolin-1-ium-2-yl)sulfanylmethyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C(C)(C)ON=C(C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5C6N(C5=O)C(=C(CS6)CSC7=[N+](C8=C(CCCC8)C(=N7)N)N)C(=O)OCC9=CC=C(C=C9)OC.[Cl-]

DOS

IR

Vibrations