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

C35H47IN2O3 — CID 10168685

IUPAC2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
SMILESC[N+]1(C(Cc2ccccc2)C(=O)NCCCCCCCCOc2ccc(OCc3ccccc3)cc2)CCCC1.[I-]
InChIInChI=1S/C35H46N2O3.HI/c1-37(25-13-14-26-37)34(28-30-16-8-6-9-17-30)35(38)36-24-12-4-2-3-5-15-27-39-32-20-22-33(23-21-32)40-29-31-18-10-7-11-19-31;/h6-11,16-23,34H,2-5,12-15,24-29H2,1H3;1H
InChIKeyJPHPMNQNXHUWFA-UHFFFAOYSA-N
MW670.68 g/mol
LogP3.96
Rot. Bonds17

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

2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide (PubChem CID 10168685) has the molecular formula C35H47IN2O3 and a molecular weight of 670.68 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
PubChem CID10168685
Molecular FormulaC35H47IN2O3
Molecular Weight670.68 g/mol
Exact Mass670.26
IUPAC Name2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
SMILESC[N+]1(C(Cc2ccccc2)C(=O)NCCCCCCCCOc2ccc(OCc3ccccc3)cc2)CCCC1.[I-]
InChIInChI=1S/C35H46N2O3.HI/c1-37(25-13-14-26-37)34(28-30-16-8-6-9-17-30)35(38)36-24-12-4-2-3-5-15-27-39-32-20-22-33(23-21-32)40-29-31-18-10-7-11-19-31;/h6-11,16-23,34H,2-5,12-15,24-29H2,1H3;1H
InChIKeyJPHPMNQNXHUWFA-UHFFFAOYSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.68
LogP ≤ 53.96
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-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
CID 10305377
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
[3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
CID 142204728
[(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
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
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
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-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide?
The IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide (CID 10168685) is 2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide.
What is the SMILES notation for 2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide?
The canonical SMILES for 2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide is C[N+]1(C(Cc2ccccc2)C(=O)NCCCCCCCCOc2ccc(OCc3ccccc3)cc2)CCCC1.[I-].
What is the InChIKey of 2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide?
The InChIKey is JPHPMNQNXHUWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O3.HI/c1-37(25-13-14-26-37)34(28-30-16-8-6-9-17-30)35(38)36-24-12-4-2-3-5-15-27-39-32-20-22-33(23-21-32)40-29-31-18-10-7-11-19-31;/h6-11,16-23,34H,2-5,12-15,24-29H2,1H3;1H.
What are the key properties of 2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide?
2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide has a molecular weight of 670.68 g/mol, XLogP of 3.96, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide is sourced from PubChem (CID 10168685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).