N,N-dibutyl-4-[(E)-(2-octadecyl-7,8-dihydro-6H-isoquinolin-2-ium-5-ylidene)methyl]aniline; octadecyl sulfate

Systemtic Name: N,N-dibutyl-4-[(E)-(2-octadecyl-7,8-dihydro-6H-isoquinolin-2-ium-5-ylidene)methyl]aniline; octadecyl sulfate Openeye Name: N,N-dibutyl-4-[(E)-(2-octadecyl-7,8-dihydro-6H-isoquinolin-2-ium-5-ylidene)methyl]aniline; octadecyl sulfate CAS Name: N,N-dibutyl-4-[(E)-(2-octadecyl-7,8-dihydro-6H-isoquinolin-2-ium-5-ylidene)methyl]aniline; octadecyl sulfate IUPAC Name: N,N-dibutyl-4-[(E)-(2-octadecyl-7,8-dihydro-6H-isoquinolin-2-ium-5-ylidene)methyl]aniline; octadecyl sulfate Traditional Name: dibutyl-[4-[(E)-(2-stearyl-7,8-dihydro-6H-isoquinolin-2-ium-5-ylidene)methyl]phenyl]amine; stearyl sulfate Formula: C60H106N2O4S MolecularWeight: 951.55964

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+]1=CC2=C(C=C1)C(=CC3=CC=C(C=C3)N(CCCC)CCCC)CCC2.CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+]1=CC2=C(C=C1)/C(=C/C3=CC=C(C=C3)N(CCCC)CCCC)/CCC2.CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]

InChI

InChI=1S/C42H69N2.C18H38O4S/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-43-35-31-42-39(25-24-26-40(42)37-43)36-38-27-29-41(30-28-38)44(33-8-5-2)34-9-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h27-31,35-37H,4-26,32-34H2,1-3H3;2-18H2,1H3,(H,19,20,21)/q+1;/p-1