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

C21H23BrN2O3 — CID 18553169

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
SMILESOC1(c2ccc3c(c2)OCCO3)CN(c2ccccc2)C2=[N+]1CCCC2.[Br-]
InChIInChI=1S/C21H23N2O3.BrH/c24-21(16-9-10-18-19(14-16)26-13-12-25-18)15-22(17-6-2-1-3-7-17)20-8-4-5-11-23(20)21;/h1-3,6-7,9-10,14,24H,4-5,8,11-13,15H2;1H/q+1;/p-1
InChIKeyRSDRSFXEJDKLJD-UHFFFAOYSA-M
MW431.33 g/mol
LogP-0.28
Rot. Bonds2

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide (PubChem CID 18553169) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
PubChem CID18553169
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
SMILESOC1(c2ccc3c(c2)OCCO3)CN(c2ccccc2)C2=[N+]1CCCC2.[Br-]
InChIInChI=1S/C21H23N2O3.BrH/c24-21(16-9-10-18-19(14-16)26-13-12-25-18)15-22(17-6-2-1-3-7-17)20-8-4-5-11-23(20)21;/h1-3,6-7,9-10,14,24H,4-5,8,11-13,15H2;1H/q+1;/p-1
InChIKeyRSDRSFXEJDKLJD-UHFFFAOYSA-M
XLogP-0.28
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide (CID 18553169) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide is OC1(c2ccc3c(c2)OCCO3)CN(c2ccccc2)C2=[N+]1CCCC2.[Br-].
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
The InChIKey is RSDRSFXEJDKLJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2O3.BrH/c24-21(16-9-10-18-19(14-16)26-13-12-25-18)15-22(17-6-2-1-3-7-17)20-8-4-5-11-23(20)21;/h1-3,6-7,9-10,14,24H,4-5,8,11-13,15H2;1H/q+1;/p-1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide has a molecular weight of 431.33 g/mol, XLogP of -0.28, 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-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide is sourced from PubChem (CID 18553169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).