5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C27H26F2NO2+ — CID 87621247

IUPAC5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCC(C)(C)c1ccc(C2=[N+](Cc3ccc(F)c(F)c3)CCc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C27H26F2NO2/c1-27(2,3)20-7-5-18(6-8-20)26-21-14-25-24(31-16-32-25)13-19(21)10-11-30(26)15-17-4-9-22(28)23(29)12-17/h4-9,12-14H,10-11,15-16H2,1-3H3/q+1
InChIKeyGNKYREWELKMMNY-UHFFFAOYSA-N
MW434.51 g/mol
LogP5.60
Rot. Bonds3

About 5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 87621247) has the molecular formula C27H26F2NO2+ and a molecular weight of 434.51 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID87621247
Molecular FormulaC27H26F2NO2+
Molecular Weight434.51 g/mol
Exact Mass434.19
IUPAC Name5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCC(C)(C)c1ccc(C2=[N+](Cc3ccc(F)c(F)c3)CCc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C27H26F2NO2/c1-27(2,3)20-7-5-18(6-8-20)26-21-14-25-24(31-16-32-25)13-19(21)10-11-30(26)15-17-4-9-22(28)23(29)12-17/h4-9,12-14H,10-11,15-16H2,1-3H3/q+1
InChIKeyGNKYREWELKMMNY-UHFFFAOYSA-N
XLogP5.60
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8,8-Dimethyldihydroberberine
CID 46927984
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxybenzyl)-N-(4-ethylbenzyl)ethanamine
CID 1119870
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)-3-(4-tert-butylphenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145954983
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine;hydrochloride
CID 145957467
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-naphthalen-2-ylprop-2-en-1-amine;hydrochloride
CID 145958929
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-en-1-amine;hydrochloride
CID 145959375
US10207991, Ex. Cpd. No. 36
CID 118282888
5-(2,3-Dimethoxyphenyl)-7,8-dihydro[1,3]dioxolo[4,5-g]isoquinoline
CID 1236399
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methylpropan-1-amine;hydrochloride
CID 145950805

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 87621247) is 5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is CC(C)(C)c1ccc(C2=[N+](Cc3ccc(F)c(F)c3)CCc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is GNKYREWELKMMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2NO2/c1-27(2,3)20-7-5-18(6-8-20)26-21-14-25-24(31-16-32-25)13-19(21)10-11-30(26)15-17-4-9-22(28)23(29)12-17/h4-9,12-14H,10-11,15-16H2,1-3H3/q+1.
What are the key properties of 5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 434.51 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 87621247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).