1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate

C25H42N2O5S — CID 175096305

IUPAC1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate
SMILESCCCCCCCCCCCc1nc(C(C)O)cn1Cc1ccccc1.CCOS(=O)(=O)O
InChIInChI=1S/C23H36N2O.C2H6O4S/c1-3-4-5-6-7-8-9-10-14-17-23-24-22(20(2)26)19-25(23)18-21-15-12-11-13-16-21;1-2-6-7(3,4)5/h11-13,15-16,19-20,26H,3-10,14,17-18H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyCWGNWYSNZWQURV-UHFFFAOYSA-N
MW482.69 g/mol
LogP5.88
Rot. Bonds15

About 1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate

1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate (PubChem CID 175096305) has the molecular formula C25H42N2O5S and a molecular weight of 482.69 g/mol. Its IUPAC name is 1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate.

Molecular Properties

Compound Name1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate
PubChem CID175096305
Molecular FormulaC25H42N2O5S
Molecular Weight482.69 g/mol
Exact Mass482.28
IUPAC Name1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate
SMILESCCCCCCCCCCCc1nc(C(C)O)cn1Cc1ccccc1.CCOS(=O)(=O)O
InChIInChI=1S/C23H36N2O.C2H6O4S/c1-3-4-5-6-7-8-9-10-14-17-23-24-22(20(2)26)19-25(23)18-21-15-12-11-13-16-21;1-2-6-7(3,4)5/h11-13,15-16,19-20,26H,3-10,14,17-18H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyCWGNWYSNZWQURV-UHFFFAOYSA-N
XLogP5.88
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;hydrobromide
CID 175100724
1-benzyl-2-octylimidazole
CID 70491727
1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt
CID 90473584
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 174358857
sodium;hydride;octadecylbenzene;sulfuric acid
CID 173411990
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride
CID 174358856
1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69391173
1-pentyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69394705
1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69394149
1-octyl-4-(3-phenylpropyl)-2-undecylimidazole
CID 69393954
1-decyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69395730
1-butyl-4-(3-phenylpropyl)-2-tetradecylimidazole
CID 69393201

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate?
The IUPAC name of 1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate (CID 175096305) is 1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate.
What is the SMILES notation for 1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate?
The canonical SMILES for 1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate is CCCCCCCCCCCc1nc(C(C)O)cn1Cc1ccccc1.CCOS(=O)(=O)O.
What is the InChIKey of 1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate?
The InChIKey is CWGNWYSNZWQURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O.C2H6O4S/c1-3-4-5-6-7-8-9-10-14-17-23-24-22(20(2)26)19-25(23)18-21-15-12-11-13-16-21;1-2-6-7(3,4)5/h11-13,15-16,19-20,26H,3-10,14,17-18H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of 1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate?
1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate has a molecular weight of 482.69 g/mol, XLogP of 5.88, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;ethyl hydrogen sulfate is sourced from PubChem (CID 175096305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).