8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide

C28H34INO4 — CID 11671438

IUPAC8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESC[n+]1cccc(C(=O)OCCCCCCCCOc2ccccc2OCc2ccccc2)c1.[I-]
InChIInChI=1S/C28H34NO4.HI/c1-29-19-13-16-25(22-29)28(30)32-21-12-5-3-2-4-11-20-31-26-17-9-10-18-27(26)33-23-24-14-7-6-8-15-24;/h6-10,13-19,22H,2-5,11-12,20-21,23H2,1H3;1H/q+1;/p-1
InChIKeyBBFYGHUFVFINSV-UHFFFAOYSA-M
MW575.49 g/mol
LogP2.67
Rot. Bonds14

About 8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide

8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide (PubChem CID 11671438) has the molecular formula C28H34INO4 and a molecular weight of 575.49 g/mol. Its IUPAC name is 8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Name8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide
PubChem CID11671438
Molecular FormulaC28H34INO4
Molecular Weight575.49 g/mol
Exact Mass575.15
IUPAC Name8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESC[n+]1cccc(C(=O)OCCCCCCCCOc2ccccc2OCc2ccccc2)c1.[I-]
InChIInChI=1S/C28H34NO4.HI/c1-29-19-13-16-25(22-29)28(30)32-21-12-5-3-2-4-11-20-31-26-17-9-10-18-27(26)33-23-24-14-7-6-8-15-24;/h6-10,13-19,22H,2-5,11-12,20-21,23H2,1H3;1H/q+1;/p-1
InChIKeyBBFYGHUFVFINSV-UHFFFAOYSA-M
XLogP2.67
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate
CID 159733455
8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 11664454
butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
CID 87431787
benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
CID 173451306
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate
CID 59745063
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
propyl 4-[(2-aminophenoxy)methyl]benzoate
CID 39109159
butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
CID 173451305
2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate
CID 19829104
12-chlorododecyl benzoate
CID 89400525

Frequently Asked Questions

What is the IUPAC name of 8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The IUPAC name of 8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide (CID 11671438) is 8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide.
What is the SMILES notation for 8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The canonical SMILES for 8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide is C[n+]1cccc(C(=O)OCCCCCCCCOc2ccccc2OCc2ccccc2)c1.[I-].
What is the InChIKey of 8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The InChIKey is BBFYGHUFVFINSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34NO4.HI/c1-29-19-13-16-25(22-29)28(30)32-21-12-5-3-2-4-11-20-31-26-17-9-10-18-27(26)33-23-24-14-7-6-8-15-24;/h6-10,13-19,22H,2-5,11-12,20-21,23H2,1H3;1H/q+1;/p-1.
What are the key properties of 8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide?
8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide has a molecular weight of 575.49 g/mol, XLogP of 2.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 11671438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).