[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate

C101H158N7O8+ — CID 158777387

IUPAC[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate
SMILESCCCCCCCCNCCCCCCCC.CCCCN(CCCC)c1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC.COCCN(CCOC)CCOCCOCCOc1c(CO)cccc1CO.O.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc(C2=Nc3ccccc3C2)cc1
InChIInChI=1S/C21H16N2.C20H35NO7.C16H36N.C16H35N.C14H11N.C14H23N.H2O/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;1-24-9-6-21(7-10-25-2)8-11-26-12-13-27-14-15-28-20-18(16-22)4-3-5-19(20)17-23;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;/h1-15H,(H,22,23);3-5,22-23H,6-17H2,1-2H3;5-16H2,1-4H3;17H,3-16H2,1-2H3;1-9H,10H2;7-11H,3-6,12-13H2,1-2H3;1H2/q;;+1;;;;
InChIKeyRYMBQIUXMJLMAN-UHFFFAOYSA-N
MW1598.42 g/mol
LogP23.02
Rot. Bonds55

About [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate

[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate (PubChem CID 158777387) has the molecular formula C101H158N7O8+ and a molecular weight of 1598.42 g/mol. Its IUPAC name is [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate.

Molecular Properties

Compound Name[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate
PubChem CID158777387
Molecular FormulaC101H158N7O8+
Molecular Weight1598.42 g/mol
Exact Mass1597.22
IUPAC Name[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate
SMILESCCCCCCCCNCCCCCCCC.CCCCN(CCCC)c1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC.COCCN(CCOC)CCOCCOCCOc1c(CO)cccc1CO.O.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc(C2=Nc3ccccc3C2)cc1
InChIInChI=1S/C21H16N2.C20H35NO7.C16H36N.C16H35N.C14H11N.C14H23N.H2O/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;1-24-9-6-21(7-10-25-2)8-11-26-12-13-27-14-15-28-20-18(16-22)4-3-5-19(20)17-23;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;/h1-15H,(H,22,23);3-5,22-23H,6-17H2,1-2H3;5-16H2,1-4H3;17H,3-16H2,1-2H3;1-9H,10H2;7-11H,3-6,12-13H2,1-2H3;1H2/q;;+1;;;;
InChIKeyRYMBQIUXMJLMAN-UHFFFAOYSA-N
XLogP23.02
TPSA177.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds55
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001598.42
LogP ≤ 523.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol;tetrabutylazanium;2,4,6-tritert-butylaniline;triphenylazanium;2,4,5-triphenyl-1H-imidazole;hydroxide
CID 161291240
[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;hydrate
CID 165014822
N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide;ethanol
CID 139090741
N-benzyl-N-[2-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]propan-1-amine
CID 13049066
N,N-dibenzyl-2-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethanamine
CID 13049067
2-(4,5-diphenyl-1H-imidazol-2-yl)-1,3-bis(2-methoxyphenyl)-4,5-diphenyl-2H-imidazole
CID 69303829
N-[2-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]aniline
CID 70507391
4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol
CID 157407280
[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol;tetrabutylazanium;2,4,6-tritert-butylaniline;2,4,5-triphenyl-1H-imidazole;hydroxide
CID 157917575
[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;2-phenyl-3H-indole;2,4,5-triphenyl-1H-imidazole
CID 157933627
[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dioctyloctan-1-amine;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol;tetrabutylazanium;2,4,6-tritert-butylaniline;2,4,5-triphenyl-1H-imidazole;hydroxide
CID 158061783
4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol
CID 158104112

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate?
The IUPAC name of [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate (CID 158777387) is [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate.
What is the SMILES notation for [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate?
The canonical SMILES for [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate is CCCCCCCCNCCCCCCCC.CCCCN(CCCC)c1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC.COCCN(CCOC)CCOCCOCCOc1c(CO)cccc1CO.O.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc(C2=Nc3ccccc3C2)cc1.
What is the InChIKey of [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate?
The InChIKey is RYMBQIUXMJLMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2.C20H35NO7.C16H36N.C16H35N.C14H11N.C14H23N.H2O/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;1-24-9-6-21(7-10-25-2)8-11-26-12-13-27-14-15-28-20-18(16-22)4-3-5-19(20)17-23;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;/h1-15H,(H,22,23);3-5,22-23H,6-17H2,1-2H3;5-16H2,1-4H3;17H,3-16H2,1-2H3;1-9H,10H2;7-11H,3-6,12-13H2,1-2H3;1H2/q;;+1;;;;.
What are the key properties of [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate?
[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate has a molecular weight of 1598.42 g/mol, XLogP of 23.02, 55 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;N-octyloctan-1-amine;2-phenyl-3H-indole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;hydrate is sourced from PubChem (CID 158777387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).