methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate

C23H26NO4+ — CID 159733455

IUPACmethane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate
SMILESC.C[n+]1cccc(C(=O)OCCCOc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C22H22NO4.CH4/c1-23-14-5-7-18(17-23)22(24)26-16-6-15-25-19-10-12-21(13-11-19)27-20-8-3-2-4-9-20;/h2-5,7-14,17H,6,15-16H2,1H3;1H4/q+1;
InChIKeyLJNPPBWNAINPQD-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.57
Rot. Bonds8

About methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate

methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 159733455) has the molecular formula C23H26NO4+ and a molecular weight of 380.46 g/mol. Its IUPAC name is methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate
PubChem CID159733455
Molecular FormulaC23H26NO4+
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Namemethane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate
SMILESC.C[n+]1cccc(C(=O)OCCCOc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C22H22NO4.CH4/c1-23-14-5-7-18(17-23)22(24)26-16-6-15-25-19-10-12-21(13-11-19)27-20-8-3-2-4-9-20;/h2-5,7-14,17H,6,15-16H2,1H3;1H4/q+1;
InChIKeyLJNPPBWNAINPQD-UHFFFAOYSA-N
XLogP4.57
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 11664454
8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 11671438
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
ethyl 3-(4-phenoxyphenoxy)propyl carbonate
CID 10358376
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
CID 87431787
butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
CID 173451305
butyl benzoate;methane
CID 174523775
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate
CID 11762565
6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate
CID 10918029

Frequently Asked Questions

What is the IUPAC name of methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate (CID 159733455) is methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate is C.C[n+]1cccc(C(=O)OCCCOc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is LJNPPBWNAINPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO4.CH4/c1-23-14-5-7-18(17-23)22(24)26-16-6-15-25-19-10-12-21(13-11-19)27-20-8-3-2-4-9-20;/h2-5,7-14,17H,6,15-16H2,1H3;1H4/q+1;.
What are the key properties of methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate?
methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 159733455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).