1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol

C21H25BrNO4+ — CID 3797944

IUPAC1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol
SMILESCOc1c2c(cc3c1C(CC(O)c1ccc(Br)cc1)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C21H25BrNO4/c1-23(2)9-8-14-10-18-20(27-12-26-18)21(25-3)19(14)16(23)11-17(24)13-4-6-15(22)7-5-13/h4-7,10,16-17,24H,8-9,11-12H2,1-3H3/q+1
InChIKeyMNEMBLITWSCIAC-UHFFFAOYSA-N
MW435.34 g/mol
LogP3.98
Rot. Bonds4

About 1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol

1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol (PubChem CID 3797944) has the molecular formula C21H25BrNO4+ and a molecular weight of 435.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol
PubChem CID3797944
Molecular FormulaC21H25BrNO4+
Molecular Weight435.34 g/mol
Exact Mass434.10
IUPAC Name1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol
SMILESCOc1c2c(cc3c1C(CC(O)c1ccc(Br)cc1)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C21H25BrNO4/c1-23(2)9-8-14-10-18-20(27-12-26-18)21(25-3)19(14)16(23)11-17(24)13-4-6-15(22)7-5-13/h4-7,10,16-17,24H,8-9,11-12H2,1-3H3/q+1
InChIKeyMNEMBLITWSCIAC-UHFFFAOYSA-N
XLogP3.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol with MolForge

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Related Compounds

(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 1426594
1-(4-bromophenyl)-3-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)propan-2-one iodide
CID 158217529
(2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol
CID 1425098
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549
(1S)-1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
CID 40915413
1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-one
CID 1427581
1-(4-fluorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1403459
1-(4-fluorophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659572
(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942
1-(2,5-dichlorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1427575
2-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(4-methylsulfanylphenyl)ethanone
CID 1403276
4-(furan-2-yl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)but-3-en-2-one iodide
CID 71966068

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol?
The IUPAC name of 1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol (CID 3797944) is 1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol is COc1c2c(cc3c1C(CC(O)c1ccc(Br)cc1)[N+](C)(C)CC3)OCO2.
What is the InChIKey of 1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol?
The InChIKey is MNEMBLITWSCIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrNO4/c1-23(2)9-8-14-10-18-20(27-12-26-18)21(25-3)19(14)16(23)11-17(24)13-4-6-15(22)7-5-13/h4-7,10,16-17,24H,8-9,11-12H2,1-3H3/q+1.
What are the key properties of 1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol?
1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol has a molecular weight of 435.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol is sourced from PubChem (CID 3797944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).