1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate

C19H33NO6 — CID 118645211

IUPAC1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
SMILESCCCC[n+]1ccccc1.COCCOCCOCCOCCC(=O)[O-]
InChIInChI=1S/C10H20O6.C9H14N/c1-13-4-5-15-8-9-16-7-6-14-3-2-10(11)12;1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3,(H,11,12);4-6,8-9H,2-3,7H2,1H3/q;+1/p-1
InChIKeyFQGRWQSRTLBFFI-UHFFFAOYSA-M
MW371.47 g/mol
LogP0.60
Rot. Bonds15

About 1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate

1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate (PubChem CID 118645211) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
PubChem CID118645211
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
SMILESCCCC[n+]1ccccc1.COCCOCCOCCOCCC(=O)[O-]
InChIInChI=1S/C10H20O6.C9H14N/c1-13-4-5-15-8-9-16-7-6-14-3-2-10(11)12;1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3,(H,11,12);4-6,8-9H,2-3,7H2,1H3/q;+1/p-1
InChIKeyFQGRWQSRTLBFFI-UHFFFAOYSA-M
XLogP0.60
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-hexadecylpyridin-1-ium;4-methoxybutanoate
CID 70638130
7-pyridin-1-ium-1-ylheptanoate
CID 172697188
8-pyridin-1-ium-1-yloctanoate
CID 10489175
3-(2-methoxyethoxy)propanoate;tetrapropylazanium
CID 118645219
3-pyridin-1-ium-1-ylpropyl dodecanoate
CID 11142817
6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate
CID 166450120
1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate
CID 44597381
1-butylpyridin-1-ium;chloroaluminum(2+)
CID 68542830
3-(2-ethoxyethoxy)propanoate;1-(2-ethoxyethyl)-3-ethylimidazol-1-ium
CID 118645263
bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride
CID 69137862
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043
1-(2-methoxyethoxy)heptan-3-one
CID 102927335

Frequently Asked Questions

What is the IUPAC name of 1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate?
The IUPAC name of 1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate (CID 118645211) is 1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate.
What is the SMILES notation for 1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate?
The canonical SMILES for 1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate is CCCC[n+]1ccccc1.COCCOCCOCCOCCC(=O)[O-].
What is the InChIKey of 1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate?
The InChIKey is FQGRWQSRTLBFFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O6.C9H14N/c1-13-4-5-15-8-9-16-7-6-14-3-2-10(11)12;1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3,(H,11,12);4-6,8-9H,2-3,7H2,1H3/q;+1/p-1.
What are the key properties of 1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate?
1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate has a molecular weight of 371.47 g/mol, XLogP of 0.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 118645211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).