2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol

C17H13BrNO3+ — CID 23947036

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol
SMILESOc1ccc2cc[n+](Cc3cc4c(cc3Br)OCO4)cc2c1
InChIInChI=1S/C17H12BrNO3/c18-15-7-17-16(21-10-22-17)6-13(15)9-19-4-3-11-1-2-14(20)5-12(11)8-19/h1-8H,9-10H2/p+1
InChIKeyAMEDUGYUVCLALS-UHFFFAOYSA-O
MW359.20 g/mol
LogP3.37
Rot. Bonds2

About 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol

2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol (PubChem CID 23947036) has the molecular formula C17H13BrNO3+ and a molecular weight of 359.20 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol
PubChem CID23947036
Molecular FormulaC17H13BrNO3+
Molecular Weight359.20 g/mol
Exact Mass358.01
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol
SMILESOc1ccc2cc[n+](Cc3cc4c(cc3Br)OCO4)cc2c1
InChIInChI=1S/C17H12BrNO3/c18-15-7-17-16(21-10-22-17)6-13(15)9-19-4-3-11-1-2-14(20)5-12(11)8-19/h1-8H,9-10H2/p+1
InChIKeyAMEDUGYUVCLALS-UHFFFAOYSA-O
XLogP3.37
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
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 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol (CID 23947036) is 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol is Oc1ccc2cc[n+](Cc3cc4c(cc3Br)OCO4)cc2c1.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol?
The InChIKey is AMEDUGYUVCLALS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12BrNO3/c18-15-7-17-16(21-10-22-17)6-13(15)9-19-4-3-11-1-2-14(20)5-12(11)8-19/h1-8H,9-10H2/p+1.
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol?
2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol has a molecular weight of 359.20 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol is sourced from PubChem (CID 23947036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).