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

C29H40ClFNO2+ — CID 87621859

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCCCCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C29H40ClFNO2/c1-4-5-6-7-8-9-10-11-12-16-27-23-20-29(34-3)28(33-2)19-22(23)17-18-32(27)21-24-25(30)14-13-15-26(24)31/h13-15,19-20H,4-12,16-18,21H2,1-3H3/q+1
InChIKeyJGTJGWCELJJHMP-UHFFFAOYSA-N
MW489.10 g/mol
LogP7.98
Rot. Bonds14

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

2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 87621859) has the molecular formula C29H40ClFNO2+ and a molecular weight of 489.10 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium
PubChem CID87621859
Molecular FormulaC29H40ClFNO2+
Molecular Weight489.10 g/mol
Exact Mass488.27
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCCCCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C29H40ClFNO2/c1-4-5-6-7-8-9-10-11-12-16-27-23-20-29(34-3)28(33-2)19-22(23)17-18-32(27)21-24-25(30)14-13-15-26(24)31/h13-15,19-20H,4-12,16-18,21H2,1-3H3/q+1
InChIKeyJGTJGWCELJJHMP-UHFFFAOYSA-N
XLogP7.98
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.10
LogP ≤ 57.98
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-undecyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium (CID 87621859) is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium is CCCCCCCCCCCC1=[N+](Cc2c(F)cccc2Cl)CCc2cc(OC)c(OC)cc21.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is JGTJGWCELJJHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClFNO2/c1-4-5-6-7-8-9-10-11-12-16-27-23-20-29(34-3)28(33-2)19-22(23)17-18-32(27)21-24-25(30)14-13-15-26(24)31/h13-15,19-20H,4-12,16-18,21H2,1-3H3/q+1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium?
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-undecyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 489.10 g/mol, XLogP of 7.98, 14 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-undecyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87621859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).