2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium

C86H126F2N8O14S3 — CID 158319684

About 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium

2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium (PubChem CID 158319684) has the molecular formula C86H126F2N8O14S3 and a molecular weight of 1630.19 g/mol. Its IUPAC name is 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium
• PubChem CID: 158319684
• Molecular Formula: C86H126F2N8O14S3
• Molecular Weight: 1630.19 g/mol
• Exact Mass: 1628.85
• IUPAC Name: 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium
• SMILES: CC(C)c1cccc(C(C)C)c1N.CCC(C)(C)OC(=O)N1CCC(O)CC1.CCCCN(CCCC)c1ccccc1.CN1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])CC1.OCCOCCN(CCOCCO)CCOCCO.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15S.C14H23N.C13H10N2.C12H27NO6.C12H19N.C11H21NO3.C6H12F2N2O5S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;14-4-10-17-7-1-13(2-8-18-11-5-15)3-9-19-12-6-16;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-4-11(2,3)15-10(14)12-7-5-9(13)6-8-12;1-9-2-4-10(5-3-9)16(11,12)6(7,8)17(13,14)15/h1-15H;7-11H,3-6,12-13H2,1-2H3;1-9H,(H,14,15);14-16H,1-12H2;5-9H,13H2,1-4H3;9,13H,4-8H2,1-3H3;2-5H2,1H3,(H,13,14,15)/q+1;;;;;;/p-1
• InChIKey: GORQHXJYIQYJGN-UHFFFAOYSA-M
• XLogP: 14.36
• TPSA: 297.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1630.19
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium?

The IUPAC name of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium (CID 158319684) is 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium.

What is the SMILES notation for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium?

The canonical SMILES for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium is CC(C)c1cccc(C(C)C)c1N.CCC(C)(C)OC(=O)N1CCC(O)CC1.CCCCN(CCCC)c1ccccc1.CN1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])CC1.OCCOCCN(CCOCCO)CCOCCO.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium?

The InChIKey is GORQHXJYIQYJGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C14H23N.C13H10N2.C12H27NO6.C12H19N.C11H21NO3.C6H12F2N2O5S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;14-4-10-17-7-1-13(2-8-18-11-5-15)3-9-19-12-6-16;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-4-11(2,3)15-10(14)12-7-5-9(13)6-8-12;1-9-2-4-10(5-3-9)16(11,12)6(7,8)17(13,14)15/h1-15H;7-11H,3-6,12-13H2,1-2H3;1-9H,(H,14,15);14-16H,1-12H2;5-9H,13H2,1-4H3;9,13H,4-8H2,1-3H3;2-5H2,1H3,(H,13,14,15)/q+1;;;;;;/p-1.

What are the key properties of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium?

2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium has a molecular weight of 1630.19 g/mol, XLogP of 14.36, 33 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;N,N-dibutylaniline;difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium is sourced from PubChem (CID 158319684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).