[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol

C25H22NO3+ — CID 66602865

IUPAC[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol
SMILESCc1c2cc(CO)c(CO)cc2cc(-c2cccc3c2oc2ccccc23)[n+]1C
InChIInChI=1S/C25H22NO3/c1-15-22-11-18(14-28)17(13-27)10-16(22)12-23(26(15)2)21-8-5-7-20-19-6-3-4-9-24(19)29-25(20)21/h3-12,27-28H,13-14H2,1-2H3/q+1
InChIKeyRXEVRHMBJLIZKA-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.52
Rot. Bonds3

About [3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol

[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol (PubChem CID 66602865) has the molecular formula C25H22NO3+ and a molecular weight of 384.46 g/mol. Its IUPAC name is [3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol.

Molecular Properties

Compound Name[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol
PubChem CID66602865
Molecular FormulaC25H22NO3+
Molecular Weight384.46 g/mol
Exact Mass384.16
IUPAC Name[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol
SMILESCc1c2cc(CO)c(CO)cc2cc(-c2cccc3c2oc2ccccc23)[n+]1C
InChIInChI=1S/C25H22NO3/c1-15-22-11-18(14-28)17(13-27)10-16(22)12-23(26(15)2)21-8-5-7-20-19-6-3-4-9-24(19)29-25(20)21/h3-12,27-28H,13-14H2,1-2H3/q+1
InChIKeyRXEVRHMBJLIZKA-UHFFFAOYSA-N
XLogP4.52
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.52
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 [3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
The IUPAC name of [3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol (CID 66602865) is [3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol.
What is the SMILES notation for [3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
The canonical SMILES for [3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol is Cc1c2cc(CO)c(CO)cc2cc(-c2cccc3c2oc2ccccc23)[n+]1C.
What is the InChIKey of [3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
The InChIKey is RXEVRHMBJLIZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NO3/c1-15-22-11-18(14-28)17(13-27)10-16(22)12-23(26(15)2)21-8-5-7-20-19-6-3-4-9-24(19)29-25(20)21/h3-12,27-28H,13-14H2,1-2H3/q+1.
What are the key properties of [3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol has a molecular weight of 384.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol is sourced from PubChem (CID 66602865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).