N3-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-N1-pentyl-benzene-1,3-diamine

Systemtic Name: N3-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-N1-pentyl-benzene-1,3-diamine Openeye Name: N3-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-N1-pentyl-benzene-1,3-diamine CAS Name: N3-[2-[[5-(dimethylaminomethyl)-2-furanyl]methylthio]ethyl]-4,6-dinitro-N1-pentylbenzene-1,3-diamine IUPAC Name: 3-N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-1-N-pentylbenzene-1,3-diamine Traditional Name: [5-[[2-[5-(amylamino)-2,4-dinitro-anilino]ethylthio]methyl]-2-furyl]methyl-dimethyl-amine Formula: C21H31N5O5S MolecularWeight: 465.56634

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCNC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C

Isomeric SMILES

CCCCCNC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C

InChI

InChI=1S/C21H31N5O5S/c1-4-5-6-9-22-18-12-19(21(26(29)30)13-20(18)25(27)28)23-10-11-32-15-17-8-7-16(31-17)14-24(2)3/h7-8,12-13,22-23H,4-6,9-11,14-15H2,1-3H3