6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

C27H26BrF2NO2 — CID 71611096

IUPAC6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
SMILESCC(C)(C)c1ccc(C[N+]2=C(c3ccc(F)cc3F)c3cc4c(cc3CC2)OCO4)cc1.[Br-]
InChIInChI=1S/C27H26F2NO2.BrH/c1-27(2,3)19-6-4-17(5-7-19)15-30-11-10-18-12-24-25(32-16-31-24)14-22(18)26(30)21-9-8-20(28)13-23(21)29;/h4-9,12-14H,10-11,15-16H2,1-3H3;1H/q+1;/p-1
InChIKeyRIRUAPBCLZVJGL-UHFFFAOYSA-M
MW514.41 g/mol
LogP2.60
Rot. Bonds3

About 6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide (PubChem CID 71611096) has the molecular formula C27H26BrF2NO2 and a molecular weight of 514.41 g/mol. Its IUPAC name is 6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide.

Molecular Properties

Compound Name6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
PubChem CID71611096
Molecular FormulaC27H26BrF2NO2
Molecular Weight514.41 g/mol
Exact Mass513.11
IUPAC Name6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
SMILESCC(C)(C)c1ccc(C[N+]2=C(c3ccc(F)cc3F)c3cc4c(cc3CC2)OCO4)cc1.[Br-]
InChIInChI=1S/C27H26F2NO2.BrH/c1-27(2,3)19-6-4-17(5-7-19)15-30-11-10-18-12-24-25(32-16-31-24)14-22(18)26(30)21-9-8-20(28)13-23(21)29;/h4-9,12-14H,10-11,15-16H2,1-3H3;1H/q+1;/p-1
InChIKeyRIRUAPBCLZVJGL-UHFFFAOYSA-M
XLogP2.60
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 52.60
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
8,8-Diethyldihydroberberine
CID 56662025
8,8-Dipropyldihydroberberine
CID 56672427
(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)-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
1-[(2-Methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]-4-(trifluoromethyl)piperidine
CID 44235440
1-[Bis(4-fluoro-phenyl)-methyl]-4-(6-methyl-benzo[1,3]dioxol-5-ylmethyl)-piperazine
CID 44414014
5-Phenyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 386847
6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 162651786
16,17-Dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene
CID 189669
16-Methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,11,14(19),15,17-heptaene
CID 10313983

Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
The IUPAC name of 6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide (CID 71611096) is 6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide.
What is the SMILES notation for 6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
The canonical SMILES for 6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide is CC(C)(C)c1ccc(C[N+]2=C(c3ccc(F)cc3F)c3cc4c(cc3CC2)OCO4)cc1.[Br-].
What is the InChIKey of 6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
The InChIKey is RIRUAPBCLZVJGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26F2NO2.BrH/c1-27(2,3)19-6-4-17(5-7-19)15-30-11-10-18-12-24-25(32-16-31-24)14-22(18)26(30)21-9-8-20(28)13-23(21)29;/h4-9,12-14H,10-11,15-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide has a molecular weight of 514.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide is sourced from PubChem (CID 71611096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).