(4-dodecoxy-2-hexanoyl-phenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate

Systemtic Name: (4-dodecoxy-2-hexanoyl-phenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate Openeye Name: (4-dodecoxy-2-hexanoyl-phenyl) [3-[(5-methylthiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate CAS Name: [4-dodecoxy-2-(1-oxohexyl)phenyl] [3-[(5-methyl-3-thiazol-3-iumyl)methyl]phenyl] hydrogen phosphate IUPAC Name: (4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate Traditional Name: (2-caproyl-4-lauryloxy-phenyl) [3-[(5-methylthiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate Formula: C35H51NO6PS+ MolecularWeight: 644.821301

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC1=CC(=C(C=C1)OP(=O)(O)OC2=CC=CC(=C2)C[N+]3=CSC(=C3)C)C(=O)CCCCC

Isomeric SMILES

CCCCCCCCCCCCOC1=CC(=C(C=C1)OP(=O)(O)OC2=CC=CC(=C2)C[N+]3=CSC(=C3)C)C(=O)CCCCC

InChI

InChI=1S/C35H50NO6PS/c1-4-6-8-9-10-11-12-13-14-16-23-40-31-21-22-35(33(25-31)34(37)20-15-7-5-2)42-43(38,39)41-32-19-17-18-30(24-32)27-36-26-29(3)44-28-36/h17-19,21-22,24-26,28H,4-16,20,23,27H2,1-3H3/p+1