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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium

C132H191IN8O26S — CID 158368037

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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium
SMILESCC(C)c1cccc(C(C)C)c1N.CCC(C)(C)OC(=O)N1CCC(O)CC1.CCCCN(CCCC)c1ccccc1.COCCCN(CCOCCO)CCOCCO.COCCN(CCCO)CCOCCOCCOc1c(CO)cccc1CO.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1[I+]c1ccccc1.OCCOCCN(CCOCCO)CCOCCO.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H35NO7.C18H15S.C14H23N.C13H9IO2.C13H10N2.C12H27NO6.C12H27NO5.C12H19N.C11H21NO3.C7H6O3/c1-25-10-7-21(6-3-9-22)8-11-26-12-13-27-14-15-28-20-18(16-23)4-2-5-19(20)17-24;1-4-10-16(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;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;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;1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15;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;8-6-4-2-1-3-5(6)7(9)10/h2,4-5,22-24H,3,6-17H2,1H3;1-15H;7-11H,3-6,12-13H2,1-2H3;1-9H;1-9H,(H,14,15);14-16H,1-12H2;14-15H,2-12H2,1H3;5-9H,13H2,1-4H3;9,13H,4-8H2,1-3H3;1-4,8H,(H,9,10)/q;+1;;;;;;;;/p-1
InChIKeyGUGQTUSWCDRZDC-UHFFFAOYSA-M
MW2464.98 g/mol
LogP14.10
Rot. Bonds66

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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium

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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium (PubChem CID 158368037) has the molecular formula C132H191IN8O26S and a molecular weight of 2464.98 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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium.

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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium
PubChem CID158368037
Molecular FormulaC132H191IN8O26S
Molecular Weight2464.98 g/mol
Exact Mass2463.26
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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium
SMILESCC(C)c1cccc(C(C)C)c1N.CCC(C)(C)OC(=O)N1CCC(O)CC1.CCCCN(CCCC)c1ccccc1.COCCCN(CCOCCO)CCOCCO.COCCN(CCCO)CCOCCOCCOc1c(CO)cccc1CO.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1[I+]c1ccccc1.OCCOCCN(CCOCCO)CCOCCO.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H35NO7.C18H15S.C14H23N.C13H9IO2.C13H10N2.C12H27NO6.C12H27NO5.C12H19N.C11H21NO3.C7H6O3/c1-25-10-7-21(6-3-9-22)8-11-26-12-13-27-14-15-28-20-18(16-23)4-2-5-19(20)17-24;1-4-10-16(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;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;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;1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15;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;8-6-4-2-1-3-5(6)7(9)10/h2,4-5,22-24H,3,6-17H2,1H3;1-15H;7-11H,3-6,12-13H2,1-2H3;1-9H;1-9H,(H,14,15);14-16H,1-12H2;14-15H,2-12H2,1H3;5-9H,13H2,1-4H3;9,13H,4-8H2,1-3H3;1-4,8H,(H,9,10)/q;+1;;;;;;;;/p-1
InChIKeyGUGQTUSWCDRZDC-UHFFFAOYSA-M
XLogP14.10
TPSA472.06 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds66
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002464.98
LogP ≤ 514.10
H-Bond Donors ≤ 512
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'}, {'alert_name': 'iodine', '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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium with MolForge

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Related Compounds

N-[(3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide
CID 44384865
N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide
CID 56682384
N-[(1S,2R,3R,4R)-4-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-butyl]carbamoyl]-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]-2-(phenylsulfanylmethoxy)benzamide
CID 5480673
2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2-carboxyphenolate;2,6-di(propan-2-yl)aniline;[3-(4-ethylpiperazin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methylbutan-2-yl piperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrakis(triphenylsulfanium)
CID 160868474
2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)
CID 157389177
2-(Adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-amino-3,5-diiodobenzoic acid;tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;tris(triphenylsulfanium)
CID 157539220
2-(Adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-amino-3,5-diiodobenzoic acid;tert-butyl 2-phenylbenzimidazole-1-carboxylate;bis(2-carboxyphenolate);2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;tris(triphenylsulfanium)
CID 164132341

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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium?
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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium (CID 158368037) 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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium.
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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium?
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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium is CC(C)c1cccc(C(C)C)c1N.CCC(C)(C)OC(=O)N1CCC(O)CC1.CCCCN(CCCC)c1ccccc1.COCCCN(CCOCCO)CCOCCO.COCCN(CCCO)CCOCCOCCOc1c(CO)cccc1CO.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1[I+]c1ccccc1.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;3-[2-[2-[2-[2,6-bis(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]propan-1-ol;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium?
The InChIKey is GUGQTUSWCDRZDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H35NO7.C18H15S.C14H23N.C13H9IO2.C13H10N2.C12H27NO6.C12H27NO5.C12H19N.C11H21NO3.C7H6O3/c1-25-10-7-21(6-3-9-22)8-11-26-12-13-27-14-15-28-20-18(16-23)4-2-5-19(20)17-24;1-4-10-16(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;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;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;1-16-8-2-3-13(4-9-17-11-6-14)5-10-18-12-7-15;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;8-6-4-2-1-3-5(6)7(9)10/h2,4-5,22-24H,3,6-17H2,1H3;1-15H;7-11H,3-6,12-13H2,1-2H3;1-9H;1-9H,(H,14,15);14-16H,1-12H2;14-15H,2-12H2,1H3;5-9H,13H2,1-4H3;9,13H,4-8H2,1-3H3;1-4,8H,(H,9,10)/q;+1;;;;;;;;/p-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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium?
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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium has a molecular weight of 2464.98 g/mol, XLogP of 14.10, 66 rotatable bonds, 12 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;2-carboxyphenolate;N,N-dibutylaniline;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;2-phenyl-1H-benzimidazole;2-phenyliodoniobenzoate;triphenylsulfanium is sourced from PubChem (CID 158368037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).