5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride

C23H23ClN2O2 — CID 10023583

IUPAC5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride
SMILESO=C1OC(Cn2cc[n+]3c2CCC3)CC1(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C23H23N2O2.ClH/c26-22-23(18-8-3-1-4-9-18,19-10-5-2-6-11-19)16-20(27-22)17-25-15-14-24-13-7-12-21(24)25;/h1-6,8-11,14-15,20H,7,12-13,16-17H2;1H/q+1;/p-1
InChIKeyMVYHVKRKPJORKK-UHFFFAOYSA-M
MW394.90 g/mol
LogP0.03
Rot. Bonds4

About 5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride

5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride (PubChem CID 10023583) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is 5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride.

Molecular Properties

Compound Name5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride
PubChem CID10023583
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride
SMILESO=C1OC(Cn2cc[n+]3c2CCC3)CC1(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C23H23N2O2.ClH/c26-22-23(18-8-3-1-4-9-18,19-10-5-2-6-11-19)16-20(27-22)17-25-15-14-24-13-7-12-21(24)25;/h1-6,8-11,14-15,20H,7,12-13,16-17H2;1H/q+1;/p-1
InChIKeyMVYHVKRKPJORKK-UHFFFAOYSA-M
XLogP0.03
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 50.03
H-Bond Donors ≤ 50
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 5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride?
The IUPAC name of 5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride (CID 10023583) is 5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride.
What is the SMILES notation for 5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride?
The canonical SMILES for 5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride is O=C1OC(Cn2cc[n+]3c2CCC3)CC1(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride?
The InChIKey is MVYHVKRKPJORKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2O2.ClH/c26-22-23(18-8-3-1-4-9-18,19-10-5-2-6-11-19)16-20(27-22)17-25-15-14-24-13-7-12-21(24)25;/h1-6,8-11,14-15,20H,7,12-13,16-17H2;1H/q+1;/p-1.
What are the key properties of 5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride?
5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride has a molecular weight of 394.90 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-1-ylmethyl)-3,3-diphenyloxolan-2-one chloride is sourced from PubChem (CID 10023583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).