2-chloranyl-5-nitro-3-pentyl-6-propan-2-yl-pyridine-4-sulfonic acid

Systemtic Name: 2-chloranyl-5-nitro-3-pentyl-6-propan-2-yl-pyridine-4-sulfonic acid Openeye Name: 2-chloro-6-isopropyl-5-nitro-3-pentyl-pyridine-4-sulfonic acid CAS Name: 2-chloro-5-nitro-3-pentyl-6-propan-2-yl-4-pyridinesulfonic acid IUPAC Name: 2-chloro-5-nitro-3-pentyl-6-propan-2-ylpyridine-4-sulfonic acid Traditional Name: 3-amyl-2-chloro-6-isopropyl-5-nitro-pyridine-4-sulfonic acid Formula: C13H19ClN2O5S MolecularWeight: 350.81836

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C(C(=C(N=C1Cl)C(C)C)[N+](=O)[O-])S(=O)(=O)O

Isomeric SMILES

CCCCCC1=C(C(=C(N=C1Cl)C(C)C)[N+](=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C13H19ClN2O5S/c1-4-5-6-7-9-12(22(19,20)21)11(16(17)18)10(8(2)3)15-13(9)14/h8H,4-7H2,1-3H3,(H,19,20,21)