3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide

C31H56INO2 — CID 19835743

IUPAC3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide
SMILESCCCCCCCCCCCCCCCCCCCCC1CCC(Oc2ccc[n+](C)c2C)O1.[I-]
InChIInChI=1S/C31H56NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-25-26-31(33-29)34-30-24-22-27-32(3)28(30)2;/h22,24,27,29,31H,4-21,23,25-26H2,1-3H3;1H/q+1;/p-1
InChIKeyRLTUNVAOHOIENQ-UHFFFAOYSA-M
MW601.70 g/mol
LogP6.14
Rot. Bonds21

About 3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide

3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide (PubChem CID 19835743) has the molecular formula C31H56INO2 and a molecular weight of 601.70 g/mol. Its IUPAC name is 3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide.

Molecular Properties

Compound Name3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide
PubChem CID19835743
Molecular FormulaC31H56INO2
Molecular Weight601.70 g/mol
Exact Mass601.34
IUPAC Name3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide
SMILESCCCCCCCCCCCCCCCCCCCCC1CCC(Oc2ccc[n+](C)c2C)O1.[I-]
InChIInChI=1S/C31H56NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-25-26-31(33-29)34-30-24-22-27-32(3)28(30)2;/h22,24,27,29,31H,4-21,23,25-26H2,1-3H3;1H/q+1;/p-1
InChIKeyRLTUNVAOHOIENQ-UHFFFAOYSA-M
XLogP6.14
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide?
The IUPAC name of 3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide (CID 19835743) is 3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide.
What is the SMILES notation for 3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide?
The canonical SMILES for 3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide is CCCCCCCCCCCCCCCCCCCCC1CCC(Oc2ccc[n+](C)c2C)O1.[I-].
What is the InChIKey of 3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide?
The InChIKey is RLTUNVAOHOIENQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H56NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-25-26-31(33-29)34-30-24-22-27-32(3)28(30)2;/h22,24,27,29,31H,4-21,23,25-26H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide?
3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide has a molecular weight of 601.70 g/mol, XLogP of 6.14, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-icosyloxolan-2-yl)oxy-1,2-dimethylpyridin-1-ium iodide is sourced from PubChem (CID 19835743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).