2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole

C113H176F5N10O25S4+ — CID 158375233

IUPAC2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole
SMILESCC(C)c1cccc(C(C)C)c1N.CCC(C)(C)OC(=O)N1CCC(O)CC1.CCCCN(CCCC)c1ccccc1.COCCN(CCCO)CCOCCOCCOc1c(CO)cccc1CO.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.OCCOCCN(CCOCCO)CCOCCO.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.C20H35NO7.C14H23N.C13H10N2.C12H27NO6.C12H19N.C11H21NO3.C10H14F5N3O8S3/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-25-10-7-21(6-3-9-22)8-11-26-12-13-27-14-15-28-20-18(16-23)4-2-5-19(20)17-24;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;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19/h4-5,10-13,17H,1-3,6-9,14-16H2;2,4-5,22-24H,3,6-17H2,1H3;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;7,16H,1-6H2/q+1;;;;;;;
InChIKeyGVCJIVNRCVPUAA-UHFFFAOYSA-N
MW2297.95 g/mol
LogP15.47
Rot. Bonds55

About 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole

2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole (PubChem CID 158375233) has the molecular formula C113H176F5N10O25S4+ and a molecular weight of 2297.95 g/mol. Its IUPAC name is 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole
PubChem CID158375233
Molecular FormulaC113H176F5N10O25S4+
Molecular Weight2297.95 g/mol
Exact Mass2296.16
IUPAC Name2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole
SMILESCC(C)c1cccc(C(C)C)c1N.CCC(C)(C)OC(=O)N1CCC(O)CC1.CCCCN(CCCC)c1ccccc1.COCCN(CCCO)CCOCCOCCOc1c(CO)cccc1CO.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.OCCOCCN(CCOCCO)CCOCCO.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.C20H35NO7.C14H23N.C13H10N2.C12H27NO6.C12H19N.C11H21NO3.C10H14F5N3O8S3/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-25-10-7-21(6-3-9-22)8-11-26-12-13-27-14-15-28-20-18(16-23)4-2-5-19(20)17-24;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;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19/h4-5,10-13,17H,1-3,6-9,14-16H2;2,4-5,22-24H,3,6-17H2,1H3;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;7,16H,1-6H2/q+1;;;;;;;
InChIKeyGVCJIVNRCVPUAA-UHFFFAOYSA-N
XLogP15.47
TPSA456.64 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds55
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002297.95
LogP ≤ 515.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

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'}

Analyze 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole with MolForge

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Related Compounds

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);[1,1,2,2,3,3-hexafluoro-3-(4-phenylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-methylbutan-2-yl piperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrakis(triphenylsulfanium);formate
CID 157771817
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-(4-phenylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)
CID 159430101
N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);(4-methoxyphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)
CID 161143397
[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;2,6-di(propan-2-yl)aniline;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;2-phenyl-1H-indene;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium
CID 161170495

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole?
The IUPAC name of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole (CID 158375233) is 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole.
What is the SMILES notation for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole?
The canonical SMILES for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole is CC(C)c1cccc(C(C)C)c1N.CCC(C)(C)OC(=O)N1CCC(O)CC1.CCCCN(CCCC)c1ccccc1.COCCN(CCCO)CCOCCOCCOc1c(CO)cccc1CO.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.OCCOCCN(CCOCCO)CCOCCO.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.
What is the InChIKey of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole?
The InChIKey is GVCJIVNRCVPUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27OS.C20H35NO7.C14H23N.C13H10N2.C12H27NO6.C12H19N.C11H21NO3.C10H14F5N3O8S3/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-25-10-7-21(6-3-9-22)8-11-26-12-13-27-14-15-28-20-18(16-23)4-2-5-19(20)17-24;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;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19/h4-5,10-13,17H,1-3,6-9,14-16H2;2,4-5,22-24H,3,6-17H2,1H3;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;7,16H,1-6H2/q+1;;;;;;;.
What are the key properties of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole?
2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole has a molecular weight of 2297.95 g/mol, XLogP of 15.47, 55 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N-dibutylaniline;N-[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole is sourced from PubChem (CID 158375233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).