1,3-bis(3-pyrrolidin-1-ylpropyl)-1,3-diazinane; 2,4,6-trinitrophenol

Systemtic Name: 1,3-bis(3-pyrrolidin-1-ylpropyl)-1,3-diazinane; 2,4,6-trinitrophenol Openeye Name: 1,3-bis(3-pyrrolidin-1-ylpropyl)hexahydropyrimidine; picric acid CAS Name: 1,3-bis[3-(1-pyrrolidinyl)propyl]-1,3-diazinane; 2,4,6-trinitrophenol IUPAC Name: 1,3-bis(3-pyrrolidin-1-ylpropyl)-1,3-diazinane; 2,4,6-trinitrophenol Traditional Name: 1,3-bis(3-pyrrolidinopropyl)hexahydropyrimidine; picric acid Formula: C42H48N16O28 MolecularWeight: 1224.92092

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CCCN2CCCN(C2)CCCN3CCCC3.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)CCCN2CCCN(C2)CCCN3CCCC3.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H36N4.4C6H3N3O7/c1-2-9-19(8-1)12-5-14-21-16-7-17-22(18-21)15-6-13-20-10-3-4-11-20;4*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-18H2;4*1-2,10H