tris[5-ethyl-2-methyl-4-(2-methyl-2-nitro-propyl)-2-nitro-nonan-4-yl] phosphate

Systemtic Name: tris[5-ethyl-2-methyl-4-(2-methyl-2-nitro-propyl)-2-nitro-nonan-4-yl] phosphate Openeye Name: tris[2-ethyl-1,1-bis(2-methyl-2-nitro-propyl)hexyl] phosphate CAS Name: phosphoric acid tris[5-ethyl-2-methyl-4-(2-methyl-2-nitropropyl)-2-nitrononan-4-yl] ester IUPAC Name: tris[5-ethyl-2-methyl-4-(2-methyl-2-nitropropyl)-2-nitrononan-4-yl] phosphate Traditional Name: phosphoric acid tris[2-ethyl-1,1-bis(2-methyl-2-nitro-propyl)hexyl] ester Formula: C48H93N6O16P MolecularWeight: 1041.256381

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C(CC(C)(C)[N+](=O)[O-])(CC(C)(C)[N+](=O)[O-])OP(=O)(OC(CC(C)(C)[N+](=O)[O-])(CC(C)(C)[N+](=O)[O-])C(CC)CCCC)OC(CC(C)(C)[N+](=O)[O-])(CC(C)(C)[N+](=O)[O-])C(CC)CCCC

Isomeric SMILES

CCCCC(CC)C(CC(C)(C)[N+](=O)[O-])(CC(C)(C)[N+](=O)[O-])OP(=O)(OC(CC(C)(C)[N+](=O)[O-])(CC(C)(C)[N+](=O)[O-])C(CC)CCCC)OC(CC(C)(C)[N+](=O)[O-])(CC(C)(C)[N+](=O)[O-])C(CC)CCCC

InChI

InChI=1S/C48H93N6O16P/c1-19-25-28-37(22-4)46(31-40(7,8)49(55)56,32-41(9,10)50(57)58)68-71(67,69-47(33-42(11,12)51(59)60,34-43(13,14)52(61)62)38(23-5)29-26-20-2)70-48(35-44(15,16)53(63)64,36-45(17,18)54(65)66)39(24-6)30-27-21-3/h37-39H,19-36H2,1-18H3