Geometry & MOs

Info

ID:

125170

PubChem CID:

50912987

Reduced:

SN6O9C41H54 (1)

Stoich.:

AB6C9D41E54 (1)

Weight, g/mol:

1271.584928

ΔHf, kcal/mol:

-290.05

Dipole, Da:

12.62

IP(EA), eV:

 -8.61(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[[5-[[2-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylbenzimidazole-5-carboxamide

Drug info:

PubChemData

Smile

C[C@@]12C[C@H]1CCCCCC3=NC4=C(C=C(C=C4)OC)N=C3O[C@@H]5C[C@H]6C(=O)N[C@]7(C[C@@H]7/C=C\CCCCC[C@@H](C(=O)N6C5)NC(=O)O2)C(=O)NS(=O)(=O)C8(CC8)C

DOS

IR

Vibrations