Geometry & MOs

Info

ID:

167457

PubChem CID:

74830326

Reduced:

NO6C35H43 (3)

Stoich.:

AB6C35D43 (3)

Weight, g/mol:

538.294391

ΔHf, kcal/mol:

-631.36

Dipole, Da:

6.18

IP(EA), eV:

 -8.1(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-(1-phenylpropyl)isoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

CC1(OCC(O1)C2=CC=C(C=C2)COCC(C3=CC=C(C=C3)CN4CCN(CCN(CC4)CC5=CC=C(C=C5)C(COCC6=CC=C(C=C6)C7COC(O7)(C)C)OCC8=CC=C(C=C8)C9COC(O9)(C)C)CC1=CC=C(C=C1)C(COCC1=CC=C(C=C1)C1COC(O1)(C)C)OCC1=CC=C(C=C1)C1COC(O1)(C)C)OCC1=CC=C(C=C1)C1COC(O1)(C)C)C

DOS

IR

Vibrations