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

C25H29F3NO2+ — CID 87622411

IUPAC5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc3c(cc21)OCO3
InChIInChI=1S/C25H29F3NO2/c1-2-3-4-5-6-7-22-21-15-24-23(30-17-31-24)14-19(21)12-13-29(22)16-18-8-10-20(11-9-18)25(26,27)28/h8-11,14-15H,2-7,12-13,16-17H2,1H3/q+1
InChIKeyOYBHWXUUYUNQGP-UHFFFAOYSA-N
MW432.51 g/mol
LogP6.35
Rot. Bonds8

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

5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 87622411) has the molecular formula C25H29F3NO2+ and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID87622411
Molecular FormulaC25H29F3NO2+
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc3c(cc21)OCO3
InChIInChI=1S/C25H29F3NO2/c1-2-3-4-5-6-7-22-21-15-24-23(30-17-31-24)14-19(21)12-13-29(22)16-18-8-10-20(11-9-18)25(26,27)28/h8-11,14-15H,2-7,12-13,16-17H2,1H3/q+1
InChIKeyOYBHWXUUYUNQGP-UHFFFAOYSA-N
XLogP6.35
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 56.35
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'}

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)benzyl]methanamine
CID 3769404
8,8-Dimethyldihydroberberine
CID 46927984
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxybenzyl)-N-(4-ethylbenzyl)ethanamine
CID 1119870
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(7-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10522023
(2-Benzo[1,3]dioxol-5-yl-ethyl)-methyl-(1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-amine
CID 10687392
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(6-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 11792382
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-tert-butylphenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145954983

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 87622411) is 5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is CCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc3c(cc21)OCO3.
What is the InChIKey of 5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is OYBHWXUUYUNQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3NO2/c1-2-3-4-5-6-7-22-21-15-24-23(30-17-31-24)14-19(21)12-13-29(22)16-18-8-10-20(11-9-18)25(26,27)28/h8-11,14-15H,2-7,12-13,16-17H2,1H3/q+1.
What are the key properties of 5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 432.51 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 87622411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).