N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate

C111H149F6N9O10S4 — CID 159976565

About N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate

N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate (PubChem CID 159976565) has the molecular formula C111H149F6N9O10S4 and a molecular weight of 2011.72 g/mol. Its IUPAC name is N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate.

Molecular Properties

• Compound Name: N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
• PubChem CID: 159976565
• Molecular Formula: C111H149F6N9O10S4
• Molecular Weight: 2011.72 g/mol
• Exact Mass: 2010.02
• IUPAC Name: N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
• SMILES: CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=C([O-])c1ccccc1.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H51N.C21H16N2.C18H15S.C16H36N.C13H10N2.C12H16F6N3O8S3.C7H6O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;8-7(9)6-4-2-1-3-5-6/h4-24H2,1-3H3;1-15H,(H,22,23);1-15H;5-16H2,1-4H3;1-9H,(H,14,15);8H,2-7H2,1H3;1-5H,(H,8,9)/q;;2*+1;;-1;/p-1
• InChIKey: OFFRUTGKGAVNLP-UHFFFAOYSA-M
• XLogP: 26.58
• TPSA: 250.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 49
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2011.72
LogP ≤ 5	26.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?

The IUPAC name of N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate (CID 159976565) is N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate.

What is the SMILES notation for N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?

The canonical SMILES for N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate is CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=C([O-])c1ccccc1.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?

The InChIKey is OFFRUTGKGAVNLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H51N.C21H16N2.C18H15S.C16H36N.C13H10N2.C12H16F6N3O8S3.C7H6O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;8-7(9)6-4-2-1-3-5-6/h4-24H2,1-3H3;1-15H,(H,22,23);1-15H;5-16H2,1-4H3;1-9H,(H,14,15);8H,2-7H2,1H3;1-5H,(H,8,9)/q;;2*+1;;-1;/p-1.

What are the key properties of N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?

N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate has a molecular weight of 2011.72 g/mol, XLogP of 26.58, 49 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate is sourced from PubChem (CID 159976565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).