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

C55H74N4O7 — CID 159039914

IUPAC[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole
SMILESCCCCN(CCCC)c1ccccc1.COCCN(CCOC)CCOCCOCCOc1c(CO)cccc1CO.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C21H16N2.C20H35NO7.C14H23N/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;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h1-15H,(H,22,23);3-5,22-23H,6-17H2,1-2H3;7-11H,3-6,12-13H2,1-2H3
InChIKeyJVXQYANWRDATIJ-UHFFFAOYSA-N
MW903.22 g/mol
LogP10.18
Rot. Bonds28

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

[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole (PubChem CID 159039914) has the molecular formula C55H74N4O7 and a molecular weight of 903.22 g/mol. Its IUPAC name is [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole.

Molecular Properties

Compound Name[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole
PubChem CID159039914
Molecular FormulaC55H74N4O7
Molecular Weight903.22 g/mol
Exact Mass902.56
IUPAC Name[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole
SMILESCCCCN(CCCC)c1ccccc1.COCCN(CCOC)CCOCCOCCOc1c(CO)cccc1CO.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C21H16N2.C20H35NO7.C14H23N/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;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h1-15H,(H,22,23);3-5,22-23H,6-17H2,1-2H3;7-11H,3-6,12-13H2,1-2H3
InChIKeyJVXQYANWRDATIJ-UHFFFAOYSA-N
XLogP10.18
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.22
LogP ≤ 510.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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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;2,4,5-triphenyl-1H-imidazole?
The IUPAC name of [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole (CID 159039914) is [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole.
What is the SMILES notation for [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole?
The canonical SMILES for [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole is CCCCN(CCCC)c1ccccc1.COCCN(CCOC)CCOCCOCCOc1c(CO)cccc1CO.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole?
The InChIKey is JVXQYANWRDATIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2.C20H35NO7.C14H23N/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;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h1-15H,(H,22,23);3-5,22-23H,6-17H2,1-2H3;7-11H,3-6,12-13H2,1-2H3.
What are the key properties of [2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole?
[2-[2-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)phenyl]methanol;N,N-dibutylaniline;2,4,5-triphenyl-1H-imidazole has a molecular weight of 903.22 g/mol, XLogP of 10.18, 28 rotatable bonds, 3 hydrogen bond donors, and 10 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;2,4,5-triphenyl-1H-imidazole is sourced from PubChem (CID 159039914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).