3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide

C17H26INO2 — CID 12004738

IUPAC3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide
SMILESCc1ccc(CCCOC(=O)C[N+]2(C)CCCC2)cc1.[I-]
InChIInChI=1S/C17H26NO2.HI/c1-15-7-9-16(10-8-15)6-5-13-20-17(19)14-18(2)11-3-4-12-18;/h7-10H,3-6,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyWOWZATOLGAMFHD-UHFFFAOYSA-M
MW403.30 g/mol
LogP-0.28
Rot. Bonds6

About 3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide

3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide (PubChem CID 12004738) has the molecular formula C17H26INO2 and a molecular weight of 403.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide.

Molecular Properties

Compound Name3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide
PubChem CID12004738
Molecular FormulaC17H26INO2
Molecular Weight403.30 g/mol
Exact Mass403.10
IUPAC Name3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide
SMILESCc1ccc(CCCOC(=O)C[N+]2(C)CCCC2)cc1.[I-]
InChIInChI=1S/C17H26NO2.HI/c1-15-7-9-16(10-8-15)6-5-13-20-17(19)14-18(2)11-3-4-12-18;/h7-10H,3-6,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyWOWZATOLGAMFHD-UHFFFAOYSA-M
XLogP-0.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-Phenylpropyl morpholin-4-ylacetate
CID 658343
3-Phenylpropyl 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide
CID 9551070
1-Methyl-1-(3-phenyl-propoxycarbonylmethyl)-pyrrolidinium
CID 12004630
1-Methyl-1-(2-oxo-2-(3-(p-tolyl)propoxy)ethyl)piperidin-1-ium iodide
CID 16192732
3-(4-Methylphenyl)propyl piperidin-1-ylacetate
CID 4169248
3-Phenylpropyl pyrrolidin-1-ylacetate
CID 3713301
Benzyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium bromide
CID 137635292
4-Methyl-4-(3-p-tolyl-propoxycarbonylmethyl)-morpholin-4-ium
CID 9550596
1-Methyl-1-(2-oxo-2-(3-phenylpropoxy)ethyl)piperidin-1-ium iodide
CID 16192815
2-(3,4-Dimethylpyrrolidin-1-yl)ethyl 2-cyclohex-2-en-1-yl-2-phenylacetate
CID 407604
Benzyl-(2-heptoxy-2-oxoethyl)-dimethylazanium bromide
CID 137637644
Benzyl-dimethyl-(2-octoxy-2-oxoethyl)azanium bromide
CID 137639143

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide?
The IUPAC name of 3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide (CID 12004738) is 3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide.
What is the SMILES notation for 3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide?
The canonical SMILES for 3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide is Cc1ccc(CCCOC(=O)C[N+]2(C)CCCC2)cc1.[I-].
What is the InChIKey of 3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide?
The InChIKey is WOWZATOLGAMFHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26NO2.HI/c1-15-7-9-16(10-8-15)6-5-13-20-17(19)14-18(2)11-3-4-12-18;/h7-10H,3-6,11-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide?
3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide has a molecular weight of 403.30 g/mol, XLogP of -0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)propyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide is sourced from PubChem (CID 12004738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).