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

C16H27N3O2+2 — CID 89164269

IUPAC2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol
SMILESCCCCC(n1cc[n+](CCO)c1)[N+]1=CC(CCO)C=C1
InChIInChI=1S/C16H27N3O2/c1-2-3-4-16(18-7-5-15(13-18)6-11-20)19-9-8-17(14-19)10-12-21/h5,7-9,13-16,20-21H,2-4,6,10-12H2,1H3/q+2
InChIKeyQICHBUACTVOCQS-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.07
Rot. Bonds9

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

2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol (PubChem CID 89164269) has the molecular formula C16H27N3O2+2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol
PubChem CID89164269
Molecular FormulaC16H27N3O2+2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol
SMILESCCCCC(n1cc[n+](CCO)c1)[N+]1=CC(CCO)C=C1
InChIInChI=1S/C16H27N3O2/c1-2-3-4-16(18-7-5-15(13-18)6-11-20)19-9-8-17(14-19)10-12-21/h5,7-9,13-16,20-21H,2-4,6,10-12H2,1H3/q+2
InChIKeyQICHBUACTVOCQS-UHFFFAOYSA-N
XLogP1.07
TPSA52.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol?
The IUPAC name of 2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol (CID 89164269) is 2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol.
What is the SMILES notation for 2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol?
The canonical SMILES for 2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol is CCCCC(n1cc[n+](CCO)c1)[N+]1=CC(CCO)C=C1.
What is the InChIKey of 2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol?
The InChIKey is QICHBUACTVOCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-2-3-4-16(18-7-5-15(13-18)6-11-20)19-9-8-17(14-19)10-12-21/h5,7-9,13-16,20-21H,2-4,6,10-12H2,1H3/q+2.
What are the key properties of 2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol?
2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol has a molecular weight of 293.41 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]pentyl]-3H-pyrrol-1-ium-3-yl]ethanol is sourced from PubChem (CID 89164269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).