8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide

C29H31IN2O5 — CID 11664454

IUPAC8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESC[n+]1cccc(C(=O)OCCCCCCCCOc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1.[I-]
InChIInChI=1S/C29H31N2O5.HI/c1-30-18-10-11-22(21-30)29(34)36-20-9-5-3-2-4-8-19-35-24-16-14-23(15-17-24)31-27(32)25-12-6-7-13-26(25)28(31)33;/h6-7,10-18,21H,2-5,8-9,19-20H2,1H3;1H/q+1;/p-1
InChIKeyCXNSSXYCMCJGJQ-UHFFFAOYSA-M
MW614.48 g/mol
LogP1.89
Rot. Bonds12

About 8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide

8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide (PubChem CID 11664454) has the molecular formula C29H31IN2O5 and a molecular weight of 614.48 g/mol. Its IUPAC name is 8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Name8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide
PubChem CID11664454
Molecular FormulaC29H31IN2O5
Molecular Weight614.48 g/mol
Exact Mass614.13
IUPAC Name8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESC[n+]1cccc(C(=O)OCCCCCCCCOc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1.[I-]
InChIInChI=1S/C29H31N2O5.HI/c1-30-18-10-11-22(21-30)29(34)36-20-9-5-3-2-4-8-19-35-24-16-14-23(15-17-24)31-27(32)25-12-6-7-13-26(25)28(31)33;/h6-7,10-18,21H,2-5,8-9,19-20H2,1H3;1H/q+1;/p-1
InChIKeyCXNSSXYCMCJGJQ-UHFFFAOYSA-M
XLogP1.89
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.48
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 11671438
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
CID 87431787
butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628
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
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 168519961

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The IUPAC name of 8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide (CID 11664454) is 8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide.
What is the SMILES notation for 8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The canonical SMILES for 8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide is C[n+]1cccc(C(=O)OCCCCCCCCOc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1.[I-].
What is the InChIKey of 8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The InChIKey is CXNSSXYCMCJGJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N2O5.HI/c1-30-18-10-11-22(21-30)29(34)36-20-9-5-3-2-4-8-19-35-24-16-14-23(15-17-24)31-27(32)25-12-6-7-13-26(25)28(31)33;/h6-7,10-18,21H,2-5,8-9,19-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide?
8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide has a molecular weight of 614.48 g/mol, XLogP of 1.89, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,3-dioxoisoindol-2-yl)phenoxy]octyl 1-methylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 11664454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).