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

C24H31FNO+ — CID 87622802

IUPAC2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCC1=[N+](Cc2ccccc2F)CCc2cc(OC)ccc21
InChIInChI=1S/C24H31FNO/c1-3-4-5-6-7-12-24-22-14-13-21(27-2)17-19(22)15-16-26(24)18-20-10-8-9-11-23(20)25/h8-11,13-14,17H,3-7,12,15-16,18H2,1-2H3/q+1
InChIKeyAZVMGKNWEFNZGT-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.75
Rot. Bonds9

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

2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium (PubChem CID 87622802) has the molecular formula C24H31FNO+ and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium
PubChem CID87622802
Molecular FormulaC24H31FNO+
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCC1=[N+](Cc2ccccc2F)CCc2cc(OC)ccc21
InChIInChI=1S/C24H31FNO/c1-3-4-5-6-7-12-24-22-14-13-21(27-2)17-19(22)15-16-26(24)18-20-10-8-9-11-23(20)25/h8-11,13-14,17H,3-7,12,15-16,18H2,1-2H3/q+1
InChIKeyAZVMGKNWEFNZGT-UHFFFAOYSA-N
XLogP5.75
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.75
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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Related Compounds

2-[(2-fluorophenyl)methyl]-6-methoxy-1-pentadecyl-3,4-dihydroisoquinolin-2-ium
CID 87620685
2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride
CID 87622181
2-[(2-chlorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
CID 87621434
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
CID 86633833
2-[(3,4-difluorophenyl)methyl]-1-heptyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium
CID 87622147
1-heptyl-6,7-dimethoxy-2-[(2-nitrophenyl)methyl]-3,4-dihydroisoquinolin-2-ium chloride
CID 87620522
2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide
CID 45039373
6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
CID 87621686
1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride
CID 87620686
1,3-difluorobenzene;1-fluoro-2-hexylbenzene;methoxymethane
CID 174924769
1-fluoro-2-heptylbenzene
CID 20721019
2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium
CID 87620515

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium (CID 87622802) is 2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium is CCCCCCCC1=[N+](Cc2ccccc2F)CCc2cc(OC)ccc21.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium?
The InChIKey is AZVMGKNWEFNZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FNO/c1-3-4-5-6-7-12-24-22-14-13-21(27-2)17-19(22)15-16-26(24)18-20-10-8-9-11-23(20)25/h8-11,13-14,17H,3-7,12,15-16,18H2,1-2H3/q+1.
What are the key properties of 2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium?
2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium has a molecular weight of 368.52 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-1-heptyl-6-methoxy-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87622802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).