2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide

C36H49IN2O3 — CID 10305377

IUPAC2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
SMILESCC[N+]1(C(Cc2ccccc2)C(=O)NCCCCCCCCOc2ccc(OCc3ccccc3)cc2)CCCC1.[I-]
InChIInChI=1S/C36H48N2O3.HI/c1-2-38(26-14-15-27-38)35(29-31-17-9-7-10-18-31)36(39)37-25-13-5-3-4-6-16-28-40-33-21-23-34(24-22-33)41-30-32-19-11-8-12-20-32;/h7-12,17-24,35H,2-6,13-16,25-30H2,1H3;1H
InChIKeyAYVIAJSJRRQAMW-UHFFFAOYSA-N
MW684.70 g/mol
LogP4.35
Rot. Bonds18

About 2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide

2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide (PubChem CID 10305377) has the molecular formula C36H49IN2O3 and a molecular weight of 684.70 g/mol. Its IUPAC name is 2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide.

Molecular Properties

Compound Name2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
PubChem CID10305377
Molecular FormulaC36H49IN2O3
Molecular Weight684.70 g/mol
Exact Mass684.28
IUPAC Name2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
SMILESCC[N+]1(C(Cc2ccccc2)C(=O)NCCCCCCCCOc2ccc(OCc3ccccc3)cc2)CCCC1.[I-]
InChIInChI=1S/C36H48N2O3.HI/c1-2-38(26-14-15-27-38)35(29-31-17-9-7-10-18-31)36(39)37-25-13-5-3-4-6-16-28-40-33-21-23-34(24-22-33)41-30-32-19-11-8-12-20-32;/h7-12,17-24,35H,2-6,13-16,25-30H2,1H3;1H
InChIKeyAYVIAJSJRRQAMW-UHFFFAOYSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.70
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
CID 10168685
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
CID 59989688
[3-(4-benzoylphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
CID 135855061
[3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
CID 142204728
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
3-(4-phenylmethoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 13338480
[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
CID 85105364
(E)-2-(aminomethylideneamino)-4-methyl-N-[8-(4-phenylmethoxyphenoxy)octyl]hept-4-enamide
CID 142204742
2-(2-methoxyphenoxy)-N-[4-(4-phenylmethoxyphenoxy)butyl]acetamide
CID 24677341
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide?
The IUPAC name of 2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide (CID 10305377) is 2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide.
What is the SMILES notation for 2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide?
The canonical SMILES for 2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide is CC[N+]1(C(Cc2ccccc2)C(=O)NCCCCCCCCOc2ccc(OCc3ccccc3)cc2)CCCC1.[I-].
What is the InChIKey of 2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide?
The InChIKey is AYVIAJSJRRQAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O3.HI/c1-2-38(26-14-15-27-38)35(29-31-17-9-7-10-18-31)36(39)37-25-13-5-3-4-6-16-28-40-33-21-23-34(24-22-33)41-30-32-19-11-8-12-20-32;/h7-12,17-24,35H,2-6,13-16,25-30H2,1H3;1H.
What are the key properties of 2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide?
2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide has a molecular weight of 684.70 g/mol, XLogP of 4.35, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide is sourced from PubChem (CID 10305377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).