3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate

C89H127N7O17S4 — CID 162040816

About 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate

3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate (PubChem CID 162040816) has the molecular formula C89H127N7O17S4 and a molecular weight of 1695.29 g/mol. Its IUPAC name is 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate.

Molecular Properties

• Compound Name: 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
• PubChem CID: 162040816
• Molecular Formula: C89H127N7O17S4
• Molecular Weight: 1695.29 g/mol
• Exact Mass: 1693.82
• IUPAC Name: 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)CCCS(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=C([O-])c1ccccc1.OCCCN(CCOCCOCCO)CCOCCOCCO.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H16N2.C18H15S.C16H36N.C15H33NO7.C12H22N3O8S3.C7H6O2/c1-4-10-16(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;17-5-1-2-16(3-8-20-12-14-22-10-6-18)4-9-21-13-15-23-11-7-19;1-24(17,18)13-25(19,20)9-2-10-26(21,22)15-6-4-14(5-7-15)11-3-8-23-12(11)16;8-7(9)6-4-2-1-3-5-6/h1-15H,(H,22,23);1-15H;5-16H2,1-4H3;17-19H,1-15H2;11H,2-10H2,1H3;1-5H,(H,8,9)/q;2*+1;;-1;/p-1
• InChIKey: YXGGEZRMMMYSNS-UHFFFAOYSA-M
• XLogP: 12.27
• TPSA: 318.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 46
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.29
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?

The IUPAC name of 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate (CID 162040816) is 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate.

What is the SMILES notation for 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?

The canonical SMILES for 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate is CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)CCCS(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=C([O-])c1ccccc1.OCCCN(CCOCCOCCO)CCOCCOCCO.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?

The InChIKey is YXGGEZRMMMYSNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N2.C18H15S.C16H36N.C15H33NO7.C12H22N3O8S3.C7H6O2/c1-4-10-16(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;17-5-1-2-16(3-8-20-12-14-22-10-6-18)4-9-21-13-15-23-11-7-19;1-24(17,18)13-25(19,20)9-2-10-26(21,22)15-6-4-14(5-7-15)11-3-8-23-12(11)16;8-7(9)6-4-2-1-3-5-6/h1-15H,(H,22,23);1-15H;5-16H2,1-4H3;17-19H,1-15H2;11H,2-10H2,1H3;1-5H,(H,8,9)/q;2*+1;;-1;/p-1.

What are the key properties of 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?

3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate has a molecular weight of 1695.29 g/mol, XLogP of 12.27, 46 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate is sourced from PubChem (CID 162040816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).