4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]

C19H18NO2S+ — CID 58113523

IUPAC4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
SMILESCC1CC(C)OC2(O1)c1c(sc3ccccc13)-c1cccc[n+]12
InChIInChI=1S/C19H18NO2S/c1-12-11-13(2)22-19(21-12)17-14-7-3-4-9-16(14)23-18(17)15-8-5-6-10-20(15)19/h3-10,12-13H,11H2,1-2H3/q+1
InChIKeyYBGGUZKNGXPMJD-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.04
Rot. Bonds

About 4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]

4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] (PubChem CID 58113523) has the molecular formula C19H18NO2S+ and a molecular weight of 324.42 g/mol. Its IUPAC name is 4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium].

Molecular Properties

Compound Name4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
PubChem CID58113523
Molecular FormulaC19H18NO2S+
Molecular Weight324.42 g/mol
Exact Mass324.11
IUPAC Name4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
SMILESCC1CC(C)OC2(O1)c1c(sc3ccccc13)-c1cccc[n+]12
InChIInChI=1S/C19H18NO2S/c1-12-11-13(2)22-19(21-12)17-14-7-3-4-9-16(14)23-18(17)15-8-5-6-10-20(15)19/h3-10,12-13H,11H2,1-2H3/q+1
InChIKeyYBGGUZKNGXPMJD-UHFFFAOYSA-N
XLogP4.04
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] with MolForge

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Related Compounds

1'-[(1-Methylindol-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 145989302
Tert-butyl 3-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethyl)indole-1-carboxylate
CID 70697584
2-(5-Fluoro-1-benzothiophen-7-yl)-4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pyridine
CID 89907686
2-(1-Benzothiophen-7-yl)-4-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine
CID 89908156
5-Methyl-2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyridine
CID 134843515
2-(Benzo[b]thiophen-2-yl)-4-(((4-vinylbenzyl)oxy)methyl)pyridine
CID 176456651
2-Heptyl-5-[5-(5-propyl-1,3-dioxan-2-yl)thiophen-2-yl]pyridine
CID 20206703
5-[5-(5-Heptyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-propylpyridine
CID 20206709
5-[5-(5-Butyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-pentylpyridine
CID 20206713
5-[5-(5-Butyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-heptylpyridine
CID 20206723
2-Heptyl-5-[5-(5-heptyl-1,3-dioxan-2-yl)thiophen-2-yl]pyridine
CID 20206728
5-[5-(5-Butyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-propylpyridine
CID 20206730

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
The IUPAC name of 4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] (CID 58113523) is 4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium].
What is the SMILES notation for 4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
The canonical SMILES for 4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] is CC1CC(C)OC2(O1)c1c(sc3ccccc13)-c1cccc[n+]12.
What is the InChIKey of 4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
The InChIKey is YBGGUZKNGXPMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO2S/c1-12-11-13(2)22-19(21-12)17-14-7-3-4-9-16(14)23-18(17)15-8-5-6-10-20(15)19/h3-10,12-13H,11H2,1-2H3/q+1.
What are the key properties of 4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] has a molecular weight of 324.42 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] is sourced from PubChem (CID 58113523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).