Geometry & MOs

Info

ID:

125171

PubChem CID:

50913066

Reduced:

O10N21C62H73 (1)

Stoich.:

A10B21C62D73 (1)

Weight, g/mol:

460.287198

ΔHf, kcal/mol:

-207.81

Dipole, Da:

11.47

IP(EA), eV:

 -8.44(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2R)-1-(4-methylpiperazin-1-yl)undecan-2-yl]isoquinoline-4-sulfonamide

Drug info:

PubChemData

Smile

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=O)NCCCN(C)C)C)C)C)NC(=O)CCCNC(=O)C5=NC(=CN5C)NC(=O)C6=CC(=CN6C)NC(=O)C7=CC(=CN7C)NC(=O)C8=CC9=C(C=C8)N(C=N9)C

DOS

IR

Vibrations