4-chloranyl-N-(phenylmethyl)butan-1-amine; 2,4,6-trinitrobenzenesulfonic acid

Systemtic Name: 4-chloranyl-N-(phenylmethyl)butan-1-amine; 2,4,6-trinitrobenzenesulfonic acid Openeye Name: N-benzyl-4-chloro-butan-1-amine; 2,4,6-trinitrobenzenesulfonic acid CAS Name: 4-chloro-N-(phenylmethyl)-1-butanamine; 2,4,6-trinitrobenzenesulfonic acid IUPAC Name: N-benzyl-4-chlorobutan-1-amine; 2,4,6-trinitrobenzenesulfonic acid Traditional Name: benzyl(4-chlorobutyl)amine; 2,4,6-trinitrobesylic acid Formula: C17H19ClN4O9S MolecularWeight: 490.87216

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNCCCCCl.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CNCCCCCl.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C11H16ClN.C6H3N3O9S/c12-8-4-5-9-13-10-11-6-2-1-3-7-11;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-3,6-7,13H,4-5,8-10H2;1-2H,(H,16,17,18)