benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium

C108H150N9O8S3+ — CID 158905111

About benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium

benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium (PubChem CID 158905111) has the molecular formula C108H150N9O8S3+ and a molecular weight of 1798.64 g/mol. Its IUPAC name is benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium.

Molecular Properties

• Compound Name: benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium
• PubChem CID: 158905111
• Molecular Formula: C108H150N9O8S3+
• Molecular Weight: 1798.64 g/mol
• Exact Mass: 1797.08
• IUPAC Name: benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium
• SMILES: CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]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.C9H16N3O6S2.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;1-19(14,15)10-20(16,17)12-5-3-11(4-6-12)8-2-7-18-9(8)13;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
• InChIKey: JFYHAMFJMXIWBK-UHFFFAOYSA-N
• XLogP: 26.68
• TPSA: 213.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.64
LogP ≤ 5	26.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium?

The IUPAC name of benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium (CID 158905111) is benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium.

What is the SMILES notation for benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium?

The canonical SMILES for benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium is CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]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 benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium?

The InChIKey is JFYHAMFJMXIWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.C21H16N2.C18H15S.C16H36N.C13H10N2.C9H16N3O6S2.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;1-19(14,15)10-20(16,17)12-5-3-11(4-6-12)8-2-7-18-9(8)13;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;.

What are the key properties of benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium?

benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium has a molecular weight of 1798.64 g/mol, XLogP of 26.68, 45 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium is sourced from PubChem (CID 158905111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).