2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol

C16H27N3O2+2 — CID 58140535

IUPAC2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol
SMILESOCCC1C=C[N+](CCCCC[n+]2ccn(CCO)c2)=C1
InChIInChI=1S/C16H27N3O2/c20-12-5-16-4-8-17(14-16)6-2-1-3-7-18-9-10-19(15-18)11-13-21/h4,8-10,14-16,20-21H,1-3,5-7,11-13H2/q+2
InChIKeyJSCFDRODBSXTFQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP0.55
Rot. Bonds10

About 2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol

2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol (PubChem CID 58140535) has the molecular formula C16H27N3O2+2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol
PubChem CID58140535
Molecular FormulaC16H27N3O2+2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol
SMILESOCCC1C=C[N+](CCCCC[n+]2ccn(CCO)c2)=C1
InChIInChI=1S/C16H27N3O2/c20-12-5-16-4-8-17(14-16)6-2-1-3-7-18-9-10-19(15-18)11-13-21/h4,8-10,14-16,20-21H,1-3,5-7,11-13H2/q+2
InChIKeyJSCFDRODBSXTFQ-UHFFFAOYSA-N
XLogP0.55
TPSA52.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol?
The IUPAC name of 2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol (CID 58140535) is 2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol.
What is the SMILES notation for 2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol?
The canonical SMILES for 2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol is OCCC1C=C[N+](CCCCC[n+]2ccn(CCO)c2)=C1.
What is the InChIKey of 2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol?
The InChIKey is JSCFDRODBSXTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c20-12-5-16-4-8-17(14-16)6-2-1-3-7-18-9-10-19(15-18)11-13-21/h4,8-10,14-16,20-21H,1-3,5-7,11-13H2/q+2.
What are the key properties of 2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol?
2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol has a molecular weight of 293.41 g/mol, XLogP of 0.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol is sourced from PubChem (CID 58140535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).