(4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone

C20H19BrNO5+ — CID 10554883

IUPAC(4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C(=O)c1ccc3c(c1Br)OCO3)=[N+](C)CC2
InChIInChI=1S/C20H19BrNO5/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19(23)12-4-5-14-20(17(12)21)27-10-26-14/h4-5,8-9H,6-7,10H2,1-3H3/q+1
InChIKeyXEOZBNOQBXVMAI-UHFFFAOYSA-N
MW433.28 g/mol
LogP3.07
Rot. Bonds4

About (4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone

(4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone (PubChem CID 10554883) has the molecular formula C20H19BrNO5+ and a molecular weight of 433.28 g/mol. Its IUPAC name is (4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone
PubChem CID10554883
Molecular FormulaC20H19BrNO5+
Molecular Weight433.28 g/mol
Exact Mass432.04
IUPAC Name(4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C(=O)c1ccc3c(c1Br)OCO3)=[N+](C)CC2
InChIInChI=1S/C20H19BrNO5/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19(23)12-4-5-14-20(17(12)21)27-10-26-14/h4-5,8-9H,6-7,10H2,1-3H3/q+1
InChIKeyXEOZBNOQBXVMAI-UHFFFAOYSA-N
XLogP3.07
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone?
The IUPAC name of (4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone (CID 10554883) is (4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone.
What is the SMILES notation for (4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone?
The canonical SMILES for (4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone is COc1cc2c(cc1OC)C(C(=O)c1ccc3c(c1Br)OCO3)=[N+](C)CC2.
What is the InChIKey of (4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone?
The InChIKey is XEOZBNOQBXVMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrNO5/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19(23)12-4-5-14-20(17(12)21)27-10-26-14/h4-5,8-9H,6-7,10H2,1-3H3/q+1.
What are the key properties of (4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone?
(4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone has a molecular weight of 433.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone is sourced from PubChem (CID 10554883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).