2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium

C23H28ClFNO2+ — CID 87621422

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H28ClFNO2/c1-4-5-6-10-21-17-14-23(28-3)22(27-2)13-16(17)11-12-26(21)15-18-19(24)8-7-9-20(18)25/h7-9,13-14H,4-6,10-12,15H2,1-3H3/q+1
InChIKeyBPVAOOJFXJJJOZ-UHFFFAOYSA-N
MW404.93 g/mol
LogP5.63
Rot. Bonds8

About 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium

2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 87621422) has the molecular formula C23H28ClFNO2+ and a molecular weight of 404.93 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium
PubChem CID87621422
Molecular FormulaC23H28ClFNO2+
Molecular Weight404.93 g/mol
Exact Mass404.18
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H28ClFNO2/c1-4-5-6-10-21-17-14-23(28-3)22(27-2)13-16(17)11-12-26(21)15-18-19(24)8-7-9-20(18)25/h7-9,13-14H,4-6,10-12,15H2,1-3H3/q+1
InChIKeyBPVAOOJFXJJJOZ-UHFFFAOYSA-N
XLogP5.63
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.93
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium (CID 87621422) is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium is CCCCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is BPVAOOJFXJJJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFNO2/c1-4-5-6-10-21-17-14-23(28-3)22(27-2)13-16(17)11-12-26(21)15-18-19(24)8-7-9-20(18)25/h7-9,13-14H,4-6,10-12,15H2,1-3H3/q+1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium?
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 404.93 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87621422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).