dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium

C12H18N2O2+2 — CID 9170046

IUPACdimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium
SMILESC[NH+](C)[C@H]1C[NH2+]Cc2cc3c(cc21)OCO3
InChIInChI=1S/C12H16N2O2/c1-14(2)10-6-13-5-8-3-11-12(4-9(8)10)16-7-15-11/h3-4,10,13H,5-7H2,1-2H3/p+2/t10-/m0/s1
InChIKeyHHJVLKIOSGMHGF-JTQLQIEISA-P
MW222.29 g/mol
LogP-1.32
Rot. Bonds1

About dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium

dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium (PubChem CID 9170046) has the molecular formula C12H18N2O2+2 and a molecular weight of 222.29 g/mol. Its IUPAC name is dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium.

Molecular Properties

Compound Namedimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium
PubChem CID9170046
Molecular FormulaC12H18N2O2+2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namedimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium
SMILESC[NH+](C)[C@H]1C[NH2+]Cc2cc3c(cc21)OCO3
InChIInChI=1S/C12H16N2O2/c1-14(2)10-6-13-5-8-3-11-12(4-9(8)10)16-7-15-11/h3-4,10,13H,5-7H2,1-2H3/p+2/t10-/m0/s1
InChIKeyHHJVLKIOSGMHGF-JTQLQIEISA-P
XLogP-1.32
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium with MolForge

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Related Compounds

5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 3618065
5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
CID 27012
(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene
CID 7055858
5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
CID 19034001
6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-ylazanium
CID 51419396
6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-ol
CID 22759802
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one
CID 142631341
5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole
CID 10336114
(5R)-5-(3-methyl-1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 95857718
1,3-benzodioxole-5-thiol;methanamine
CID 142820646
5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole
CID 116864122

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium?
The IUPAC name of dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium (CID 9170046) is dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium.
What is the SMILES notation for dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium?
The canonical SMILES for dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium is C[NH+](C)[C@H]1C[NH2+]Cc2cc3c(cc21)OCO3.
What is the InChIKey of dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium?
The InChIKey is HHJVLKIOSGMHGF-JTQLQIEISA-P. The full InChI is InChI=1S/C12H16N2O2/c1-14(2)10-6-13-5-8-3-11-12(4-9(8)10)16-7-15-11/h3-4,10,13H,5-7H2,1-2H3/p+2/t10-/m0/s1.
What are the key properties of dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium?
dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium has a molecular weight of 222.29 g/mol, XLogP of -1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(8R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-8-yl]azanium is sourced from PubChem (CID 9170046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).