[5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol

C11H18N3O2+ — CID 22090023

IUPAC[5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol
SMILESC=C(C1=CCCN1CO)C1=[N+](CO)CCN1
InChIInChI=1S/C11H17N3O2/c1-9(10-3-2-5-13(10)7-15)11-12-4-6-14(11)8-16/h3,15-16H,1-2,4-8H2/p+1
InChIKeyKFWFXHSEHMNCFA-UHFFFAOYSA-O
MW224.28 g/mol
LogP-0.95
Rot. Bonds4

About [5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol

[5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol (PubChem CID 22090023) has the molecular formula C11H18N3O2+ and a molecular weight of 224.28 g/mol. Its IUPAC name is [5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol.

Molecular Properties

Compound Name[5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol
PubChem CID22090023
Molecular FormulaC11H18N3O2+
Molecular Weight224.28 g/mol
Exact Mass224.14
IUPAC Name[5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol
SMILESC=C(C1=CCCN1CO)C1=[N+](CO)CCN1
InChIInChI=1S/C11H17N3O2/c1-9(10-3-2-5-13(10)7-15)11-12-4-6-14(11)8-16/h3,15-16H,1-2,4-8H2/p+1
InChIKeyKFWFXHSEHMNCFA-UHFFFAOYSA-O
XLogP-0.95
TPSA58.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,3-dihydro-1H-pyrrol-5-yl)ethenyl]-4,5-dihydro-1H-imidazol-3-ium
CID 22090024
2-[1-(2,3-dihydro-1H-pyrrol-5-yl)ethenyl]-4,5-dihydro-1H-imidazole
CID 22090025

Frequently Asked Questions

What is the IUPAC name of [5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol?
The IUPAC name of [5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol (CID 22090023) is [5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol.
What is the SMILES notation for [5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol?
The canonical SMILES for [5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol is C=C(C1=CCCN1CO)C1=[N+](CO)CCN1.
What is the InChIKey of [5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol?
The InChIKey is KFWFXHSEHMNCFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3O2/c1-9(10-3-2-5-13(10)7-15)11-12-4-6-14(11)8-16/h3,15-16H,1-2,4-8H2/p+1.
What are the key properties of [5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol?
[5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol has a molecular weight of 224.28 g/mol, XLogP of -0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[3-(hydroxymethyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]ethenyl]-2,3-dihydropyrrol-1-yl]methanol is sourced from PubChem (CID 22090023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).