2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium

C32H47FNO+ — CID 87620685

IUPAC2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCCCCCCCCCC1=[N+](Cc2ccccc2F)CCc2cc(OC)ccc21
InChIInChI=1S/C32H47FNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-30-22-21-29(35-2)25-27(30)23-24-34(32)26-28-18-16-17-19-31(28)33/h16-19,21-22,25H,3-15,20,23-24,26H2,1-2H3/q+1
InChIKeyNFCMXSVJCCVZTL-UHFFFAOYSA-N
MW480.73 g/mol
LogP8.87
Rot. Bonds17

About 2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium

2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 87620685) has the molecular formula C32H47FNO+ and a molecular weight of 480.73 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium
PubChem CID87620685
Molecular FormulaC32H47FNO+
Molecular Weight480.73 g/mol
Exact Mass480.36
IUPAC Name2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCCCCCCCCCC1=[N+](Cc2ccccc2F)CCc2cc(OC)ccc21
InChIInChI=1S/C32H47FNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-30-22-21-29(35-2)25-27(30)23-24-34(32)26-28-18-16-17-19-31(28)33/h16-19,21-22,25H,3-15,20,23-24,26H2,1-2H3/q+1
InChIKeyNFCMXSVJCCVZTL-UHFFFAOYSA-N
XLogP8.87
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium (CID 87620685) is 2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium is CCCCCCCCCCCCCCCC1=[N+](Cc2ccccc2F)CCc2cc(OC)ccc21.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is NFCMXSVJCCVZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-30-22-21-29(35-2)25-27(30)23-24-34(32)26-28-18-16-17-19-31(28)33/h16-19,21-22,25H,3-15,20,23-24,26H2,1-2H3/q+1.
What are the key properties of 2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium?
2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 480.73 g/mol, XLogP of 8.87, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87620685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).