Geometry & MOs

Info

ID:

47505

PubChem CID:

10533542

Reduced:

S2N7O7C43H51 (1)

Stoich.:

A2B7C7D43E51 (1)

Weight, g/mol:

841.524116

ΔHf, kcal/mol:

-190.61

Dipole, Da:

9.29

IP(EA), eV:

 -9.19(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-methyl-1-[25,26,27,28-tetrakis(2-ethoxyethoxy)-11,17-bis(methylaminomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanamine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)C2=NC3=C(S2)CCCC3)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC5=CC=CC=C5)N(C)C(=O)OCC6=CC=CC=C6)N

DOS

IR

Vibrations