1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium

C16H28NO2+ — CID 24781977

IUPAC1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
SMILESCCCCCCOCCOCC[n+]1cccc(C)c1
InChIInChI=1S/C16H28NO2/c1-3-4-5-6-11-18-13-14-19-12-10-17-9-7-8-16(2)15-17/h7-9,15H,3-6,10-14H2,1-2H3/q+1
InChIKeyGIXDNYMMJMKCDV-UHFFFAOYSA-N
MW266.40 g/mol
LogP2.90
Rot. Bonds11

About 1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium

1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium (PubChem CID 24781977) has the molecular formula C16H28NO2+ and a molecular weight of 266.40 g/mol. Its IUPAC name is 1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium.

Molecular Properties

Compound Name1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
PubChem CID24781977
Molecular FormulaC16H28NO2+
Molecular Weight266.40 g/mol
Exact Mass266.21
IUPAC Name1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
SMILESCCCCCCOCCOCC[n+]1cccc(C)c1
InChIInChI=1S/C16H28NO2/c1-3-4-5-6-11-18-13-14-19-12-10-17-9-7-8-16(2)15-17/h7-9,15H,3-6,10-14H2,1-2H3/q+1
InChIKeyGIXDNYMMJMKCDV-UHFFFAOYSA-N
XLogP2.90
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 52.90
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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Related Compounds

3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium
CID 24742090
3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide
CID 72720592
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961
1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide
CID 11498656
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87860907
CID 86295599
CID 86295599

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium?
The IUPAC name of 1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium (CID 24781977) is 1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium.
What is the SMILES notation for 1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium?
The canonical SMILES for 1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium is CCCCCCOCCOCC[n+]1cccc(C)c1.
What is the InChIKey of 1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium?
The InChIKey is GIXDNYMMJMKCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28NO2/c1-3-4-5-6-11-18-13-14-19-12-10-17-9-7-8-16(2)15-17/h7-9,15H,3-6,10-14H2,1-2H3/q+1.
What are the key properties of 1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium?
1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium has a molecular weight of 266.40 g/mol, XLogP of 2.90, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium is sourced from PubChem (CID 24781977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).