Geometry & MOs

Info

ID:

427778

PubChem CID:

135162522

Reduced:

ClOSN3C14H16 (1)

Stoich.:

ABCD3E14F16 (1)

Weight, g/mol:

560.35048

ΔHf, kcal/mol:

-1.06

Dipole, Da:

5.03

IP(EA), eV:

 -9.28(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[(E,1E)-1-(2-methyl-5-methylidene-3-propan-2-ylimidazol-4-ylidene)but-2-en-2-yl]-5-phosphanylpyridin-2-yl]-5-[[methyl-[[(3R)-1,4,4-trimethylpyrrolidin-3-yl]methyl]amino]methyl]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CCC(=O)C1=CSC(=N1)C2=CN=C(C=C2NC(C)C)Cl

DOS

IR

Vibrations