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

C30H41F3NO2+ — CID 87621686

IUPAC6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C30H41F3NO2/c1-4-5-6-7-8-9-10-11-12-13-27-26-21-29(36-3)28(35-2)20-24(26)18-19-34(27)22-23-14-16-25(17-15-23)30(31,32)33/h14-17,20-21H,4-13,18-19,22H2,1-3H3/q+1
InChIKeyHKLCEWNGVNDNMD-UHFFFAOYSA-N
MW504.66 g/mol
LogP8.20
Rot. Bonds14

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

6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 87621686) has the molecular formula C30H41F3NO2+ and a molecular weight of 504.66 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
PubChem CID87621686
Molecular FormulaC30H41F3NO2+
Molecular Weight504.66 g/mol
Exact Mass504.31
IUPAC Name6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C30H41F3NO2/c1-4-5-6-7-8-9-10-11-12-13-27-26-21-29(36-3)28(35-2)20-24(26)18-19-34(27)22-23-14-16-25(17-15-23)30(31,32)33/h14-17,20-21H,4-13,18-19,22H2,1-3H3/q+1
InChIKeyHKLCEWNGVNDNMD-UHFFFAOYSA-N
XLogP8.20
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 58.20
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 6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium (CID 87621686) is 6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium is CCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc(OC)c(OC)cc21.
What is the InChIKey of 6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is HKLCEWNGVNDNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3NO2/c1-4-5-6-7-8-9-10-11-12-13-27-26-21-29(36-3)28(35-2)20-24(26)18-19-34(27)22-23-14-16-25(17-15-23)30(31,32)33/h14-17,20-21H,4-13,18-19,22H2,1-3H3/q+1.
What are the key properties of 6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 504.66 g/mol, XLogP of 8.20, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87621686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).