Geometry & MOs

Info

ID:	84107
PubChem CID:	49864218
Reduced:	BrCl2O4N6C57H85 (1)
Stoich.:	AB2C4D6E57F85 (1)
Weight, g/mol:	654.452722
ΔH_f, kcal/mol:	-173.75
Dipole, Da:	7.14
IP(EA), eV:	-7.31(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[4-(dimethylamino)pyridin-1-ium-1-yl]propanoate;chloride

Drug info:

PubChemData

Smile

CC(C(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C(C)[N+]6=CC=C(C=C6)N(C)C)C)C(=C)C[N+]7=CC=C(C=C7)N(C)C)[N+]8=CC=C(C=C8)N(C)C.[Cl-].[Cl-].[Br-]

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C(C)[N+]6=CC=C(C=C6)N(C)C)C)C(=C)C[N+]7=CC=C(C=C7)N(C)C)[N+]8=CC=C(C=C8)N(C)C.[Cl-].[Cl-].[Br-]

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C(C)[N+]6=CC=C(C=C6)N(C)C)C)C(=C)C[N+]7=CC=C(C=C7)N(C)C)[N+]8=CC=C(C=C8)N(C)C.[Cl-].[Cl-].[Br-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):