5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C27H27FNO2+ — CID 87621364

IUPAC5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCCCCc1ccc(C2=[N+](Cc3ccccc3F)CCc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C27H27FNO2/c1-2-3-6-19-9-11-20(12-10-19)27-23-16-26-25(30-18-31-26)15-21(23)13-14-29(27)17-22-7-4-5-8-24(22)28/h4-5,7-12,15-16H,2-3,6,13-14,17-18H2,1H3/q+1
InChIKeyPCDRFTPQPMBLSP-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.50
Rot. Bonds6

About 5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 87621364) has the molecular formula C27H27FNO2+ and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID87621364
Molecular FormulaC27H27FNO2+
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCCCCc1ccc(C2=[N+](Cc3ccccc3F)CCc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C27H27FNO2/c1-2-3-6-19-9-11-20(12-10-19)27-23-16-26-25(30-18-31-26)15-21(23)13-14-29(27)17-22-7-4-5-8-24(22)28/h4-5,7-12,15-16H,2-3,6,13-14,17-18H2,1H3/q+1
InChIKeyPCDRFTPQPMBLSP-UHFFFAOYSA-N
XLogP5.50
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 87621364) is 5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is CCCCc1ccc(C2=[N+](Cc3ccccc3F)CCc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of 5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is PCDRFTPQPMBLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FNO2/c1-2-3-6-19-9-11-20(12-10-19)27-23-16-26-25(30-18-31-26)15-21(23)13-14-29(27)17-22-7-4-5-8-24(22)28/h4-5,7-12,15-16H,2-3,6,13-14,17-18H2,1H3/q+1.
What are the key properties of 5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 416.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 87621364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).