3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

C23H27N2O3+ — CID 5052548

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1ccc(C)c(N2CC(O)(c3ccc4c(c3)OCCO4)[N+]3=C2CCCC3)c1
InChIInChI=1S/C23H27N2O3/c1-16-6-7-17(2)19(13-16)24-15-23(26,25-10-4-3-5-22(24)25)18-8-9-20-21(14-18)28-12-11-27-20/h6-9,13-14,26H,3-5,10-12,15H2,1-2H3/q+1
InChIKeySDPARQPRPPKYTD-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.33
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (PubChem CID 5052548) has the molecular formula C23H27N2O3+ and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
PubChem CID5052548
Molecular FormulaC23H27N2O3+
Molecular Weight379.48 g/mol
Exact Mass379.20
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1ccc(C)c(N2CC(O)(c3ccc4c(c3)OCCO4)[N+]3=C2CCCC3)c1
InChIInChI=1S/C23H27N2O3/c1-16-6-7-17(2)19(13-16)24-15-23(26,25-10-4-3-5-22(24)25)18-8-9-20-21(14-18)28-12-11-27-20/h6-9,13-14,26H,3-5,10-12,15H2,1-2H3/q+1
InChIKeySDPARQPRPPKYTD-UHFFFAOYSA-N
XLogP3.33
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (CID 5052548) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is Cc1ccc(C)c(N2CC(O)(c3ccc4c(c3)OCCO4)[N+]3=C2CCCC3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The InChIKey is SDPARQPRPPKYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O3/c1-16-6-7-17(2)19(13-16)24-15-23(26,25-10-4-3-5-22(24)25)18-8-9-20-21(14-18)28-12-11-27-20/h6-9,13-14,26H,3-5,10-12,15H2,1-2H3/q+1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol has a molecular weight of 379.48 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is sourced from PubChem (CID 5052548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).