Geometry & MOs

Info

ID:

230299

PubChem CID:

87570614

Reduced:

ClSO2N5C25H32 (1)

Stoich.:

ABC2D5E25F32 (1)

Weight, g/mol:

778.496613

ΔHf, kcal/mol:

-28.85

Dipole, Da:

4.66

IP(EA), eV:

 -8.87(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(Z)-N'-[3-(dimethylamino)propylamino]carbamimidoyl]-3-[[3-(dimethylamino)propylamino]carbamoyl]-9,11-dioxo-5,12-bis(2-piperidin-1-ylethylamino)-10-azatricyclo[6.3.2.02,7]trideca-1(12),2(7),3,5,8(13)-pentaene-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=NC(=C1C(=O)NCCC(C)N2CCC(CC2)NC(C3=CSC=C3)C(=O)CC#N)C)Cl

DOS

IR

Vibrations