1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium

C27H40NO2+ — CID 19835756

IUPAC1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium
SMILESCCCCCCC1CCC(OCCCCCC[n+]2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C27H40NO2/c1-2-3-4-10-15-26-16-17-27(30-26)29-23-12-6-5-11-20-28-21-18-25(19-22-28)24-13-8-7-9-14-24/h7-9,13-14,18-19,21-22,26-27H,2-6,10-12,15-17,20,23H2,1H3/q+1
InChIKeyPHRASXPRBNGOOT-UHFFFAOYSA-N
MW410.62 g/mol
LogP6.69
Rot. Bonds14

About 1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium

1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium (PubChem CID 19835756) has the molecular formula C27H40NO2+ and a molecular weight of 410.62 g/mol. Its IUPAC name is 1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium.

Molecular Properties

Compound Name1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium
PubChem CID19835756
Molecular FormulaC27H40NO2+
Molecular Weight410.62 g/mol
Exact Mass410.31
IUPAC Name1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium
SMILESCCCCCCC1CCC(OCCCCCC[n+]2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C27H40NO2/c1-2-3-4-10-15-26-16-17-27(30-26)29-23-12-6-5-11-20-28-21-18-25(19-22-28)24-13-8-7-9-14-24/h7-9,13-14,18-19,21-22,26-27H,2-6,10-12,15-17,20,23H2,1H3/q+1
InChIKeyPHRASXPRBNGOOT-UHFFFAOYSA-N
XLogP6.69
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium?
The IUPAC name of 1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium (CID 19835756) is 1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium.
What is the SMILES notation for 1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium?
The canonical SMILES for 1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium is CCCCCCC1CCC(OCCCCCC[n+]2ccc(-c3ccccc3)cc2)O1.
What is the InChIKey of 1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium?
The InChIKey is PHRASXPRBNGOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40NO2/c1-2-3-4-10-15-26-16-17-27(30-26)29-23-12-6-5-11-20-28-21-18-25(19-22-28)24-13-8-7-9-14-24/h7-9,13-14,18-19,21-22,26-27H,2-6,10-12,15-17,20,23H2,1H3/q+1.
What are the key properties of 1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium?
1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium has a molecular weight of 410.62 g/mol, XLogP of 6.69, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-hexyloxolan-2-yl)oxyhexyl]-4-phenylpyridin-1-ium is sourced from PubChem (CID 19835756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).