1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide

C18H26INO2 — CID 2872135

IUPAC1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide
SMILESCC1=CC(C)C2(COC(c3ccc[n+](C)c3)OC2)C(C)C1.[I-]
InChIInChI=1S/C18H26NO2.HI/c1-13-8-14(2)18(15(3)9-13)11-20-17(21-12-18)16-6-5-7-19(4)10-16;/h5-8,10,14-15,17H,9,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyZIVOUMZVBILBGE-UHFFFAOYSA-M
MW415.32 g/mol
LogP0.17
Rot. Bonds1

About 1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide

1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide (PubChem CID 2872135) has the molecular formula C18H26INO2 and a molecular weight of 415.32 g/mol. Its IUPAC name is 1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide
PubChem CID2872135
Molecular FormulaC18H26INO2
Molecular Weight415.32 g/mol
Exact Mass415.10
IUPAC Name1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide
SMILESCC1=CC(C)C2(COC(c3ccc[n+](C)c3)OC2)C(C)C1.[I-]
InChIInChI=1S/C18H26NO2.HI/c1-13-8-14(2)18(15(3)9-13)11-20-17(21-12-18)16-6-5-7-19(4)10-16;/h5-8,10,14-15,17H,9,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyZIVOUMZVBILBGE-UHFFFAOYSA-M
XLogP0.17
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide?
The IUPAC name of 1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide (CID 2872135) is 1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide.
What is the SMILES notation for 1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide?
The canonical SMILES for 1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide is CC1=CC(C)C2(COC(c3ccc[n+](C)c3)OC2)C(C)C1.[I-].
What is the InChIKey of 1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide?
The InChIKey is ZIVOUMZVBILBGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26NO2.HI/c1-13-8-14(2)18(15(3)9-13)11-20-17(21-12-18)16-6-5-7-19(4)10-16;/h5-8,10,14-15,17H,9,11-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide?
1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide has a molecular weight of 415.32 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)pyridin-1-ium iodide is sourced from PubChem (CID 2872135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).