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

C32H44F2NO2+ — CID 87622013

IUPAC6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCCCCCCCCCCCCCCCC1=[N+](Cc2ccc(F)c(F)c2)CCc2cc3c(cc21)OCO3
InChIInChI=1S/C32H44F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30-27-22-32-31(36-24-37-32)21-26(27)18-19-35(30)23-25-16-17-28(33)29(34)20-25/h16-17,20-22H,2-15,18-19,23-24H2,1H3/q+1
InChIKeyOEERDGIIOZGJCM-UHFFFAOYSA-N
MW512.71 g/mol
LogP8.73
Rot. Bonds16

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

6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 87622013) has the molecular formula C32H44F2NO2+ and a molecular weight of 512.71 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID87622013
Molecular FormulaC32H44F2NO2+
Molecular Weight512.71 g/mol
Exact Mass512.33
IUPAC Name6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCCCCCCCCCCCCCCCC1=[N+](Cc2ccc(F)c(F)c2)CCc2cc3c(cc21)OCO3
InChIInChI=1S/C32H44F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30-27-22-32-31(36-24-37-32)21-26(27)18-19-35(30)23-25-16-17-28(33)29(34)20-25/h16-17,20-22H,2-15,18-19,23-24H2,1H3/q+1
InChIKeyOEERDGIIOZGJCM-UHFFFAOYSA-N
XLogP8.73
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 58.73
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 6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium with MolForge

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Related Compounds

8,8-Dimethyldihydroberberine
CID 46927984
US10207991, Ex. Cpd. No. 34
CID 118282831
(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)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145954435
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145955579
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145955788
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145955887

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 87622013) is 6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is CCCCCCCCCCCCCCCC1=[N+](Cc2ccc(F)c(F)c2)CCc2cc3c(cc21)OCO3.
What is the InChIKey of 6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is OEERDGIIOZGJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30-27-22-32-31(36-24-37-32)21-26(27)18-19-35(30)23-25-16-17-28(33)29(34)20-25/h16-17,20-22H,2-15,18-19,23-24H2,1H3/q+1.
What are the key properties of 6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 512.71 g/mol, XLogP of 8.73, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 87622013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).