phthalate; 1,2,3-trimethyl-1,3-diazinan-1-ium

Systemtic Name: phthalate; 1,2,3-trimethyl-1,3-diazinan-1-ium Openeye Name: phthalate; 1,2,3-trimethylhexahydropyrimidin-1-ium CAS Name: phthalate; 1,2,3-trimethyl-1,3-diazinan-1-ium IUPAC Name: phthalate; 1,2,3-trimethyl-1,3-diazinan-1-ium Traditional Name: phthalate; 1,2,3-trimethylhexahydropyrimidin-1-ium Formula: C22H38N4O4 MolecularWeight: 422.56152

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Descriptors Computed from Structure

Canonical SMILES:

CC1[NH+](CCCN1C)C.CC1[NH+](CCCN1C)C.C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]

Isomeric SMILES

CC1[NH+](CCCN1C)C.CC1[NH+](CCCN1C)C.C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C8H6O4.2C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-7-8(2)5-4-6-9(7)3/h1-4H,(H,9,10)(H,11,12);2*7H,4-6H2,1-3H3