6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C13H14NO3+ — CID 27151

IUPAC6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCC[n+]1ccc2cc3c(c(OC)c2c1)OCO3
InChIInChI=1S/C13H14NO3/c1-3-14-5-4-9-6-11-13(17-8-16-11)12(15-2)10(9)7-14/h4-7H,3,8H2,1-2H3/q+1
InChIKeyWMHMVPDWHITQSQ-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.88
Rot. Bonds2

About 6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 27151) has the molecular formula C13H14NO3+ and a molecular weight of 232.26 g/mol. Its IUPAC name is 6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID27151
Molecular FormulaC13H14NO3+
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCC[n+]1ccc2cc3c(c(OC)c2c1)OCO3
InChIInChI=1S/C13H14NO3/c1-3-14-5-4-9-6-11-13(17-8-16-11)12(15-2)10(9)7-14/h4-7H,3,8H2,1-2H3/q+1
InChIKeyWMHMVPDWHITQSQ-UHFFFAOYSA-N
XLogP1.88
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
3,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide
CID 21417451
4,5-dimethoxy-6-prop-1-enyl-1,3-benzodioxole
CID 53397162
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
3,16,17-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
CID 3082297
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 102010457
6-fluoro-5-methoxy-1,3-benzodioxole-4-sulfonyl chloride
CID 84712248
4,9-dimethoxybenzo[f][1,3]benzodioxole
CID 12558262
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
CID 84714862
2-(7-methoxy-6-methyl-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 45097791
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 27151) is 6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is CC[n+]1ccc2cc3c(c(OC)c2c1)OCO3.
What is the InChIKey of 6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is WMHMVPDWHITQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO3/c1-3-14-5-4-9-6-11-13(17-8-16-11)12(15-2)10(9)7-14/h4-7H,3,8H2,1-2H3/q+1.
What are the key properties of 6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 232.26 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 27151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).