5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C33H45F3NO2+ — CID 87621937

IUPAC5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCCCCCCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc3c(cc21)OCO3
InChIInChI=1S/C33H45F3NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30-29-23-32-31(38-25-39-32)22-27(29)20-21-37(30)24-26-16-18-28(19-17-26)33(34,35)36/h16-19,22-23H,2-15,20-21,24-25H2,1H3/q+1
InChIKeyGPJSUPLCLJPEJC-UHFFFAOYSA-N
MW544.72 g/mol
LogP9.47
Rot. Bonds16

About 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 87621937) has the molecular formula C33H45F3NO2+ and a molecular weight of 544.72 g/mol. Its IUPAC name is 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID87621937
Molecular FormulaC33H45F3NO2+
Molecular Weight544.72 g/mol
Exact Mass544.34
IUPAC Name5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCCCCCCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc3c(cc21)OCO3
InChIInChI=1S/C33H45F3NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30-29-23-32-31(38-25-39-32)22-27(29)20-21-37(30)24-26-16-18-28(19-17-26)33(34,35)36/h16-19,22-23H,2-15,20-21,24-25H2,1H3/q+1
InChIKeyGPJSUPLCLJPEJC-UHFFFAOYSA-N
XLogP9.47
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 59.47
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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Related Compounds

8,8-Dimethyldihydroberberine
CID 46927984
8,8-Diethyldihydroberberine
CID 56662025
8,8-Dipropyldihydroberberine
CID 56672427
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 145950116
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 145951119
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine;hydrochloride
CID 145952923
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine;hydrochloride
CID 145957467
(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methylpenta-2,4-dien-1-amine;hydrochloride
CID 145957718
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(difluoromethyl)phenyl]-N-methylprop-2-en-1-amine;hydrochloride
CID 145957752
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-en-1-amine;hydrochloride
CID 145959375
1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 3132927
1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 11405101

Frequently Asked Questions

What is the IUPAC name of 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 87621937) is 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is CCCCCCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc3c(cc21)OCO3.
What is the InChIKey of 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is GPJSUPLCLJPEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30-29-23-32-31(38-25-39-32)22-27(29)20-21-37(30)24-26-16-18-28(19-17-26)33(34,35)36/h16-19,22-23H,2-15,20-21,24-25H2,1H3/q+1.
What are the key properties of 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 544.72 g/mol, XLogP of 9.47, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 87621937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).