3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide

C17H32I2N2O4 — CID 146051074

IUPAC3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide
SMILESC[N+]1(CC(=O)OCCCOC(=O)C[N+]2(C)CCCC2)CCCC1.[I-].[I-]
InChIInChI=1S/C17H32N2O4.2HI/c1-18(8-3-4-9-18)14-16(20)22-12-7-13-23-17(21)15-19(2)10-5-6-11-19;;/h3-15H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBYFPYUSGROOZER-UHFFFAOYSA-L
MW582.26 g/mol
LogP-5.05
Rot. Bonds8

About 3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide

3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide (PubChem CID 146051074) has the molecular formula C17H32I2N2O4 and a molecular weight of 582.26 g/mol. Its IUPAC name is 3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide.

Molecular Properties

Compound Name3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide
PubChem CID146051074
Molecular FormulaC17H32I2N2O4
Molecular Weight582.26 g/mol
Exact Mass582.05
IUPAC Name3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide
SMILESC[N+]1(CC(=O)OCCCOC(=O)C[N+]2(C)CCCC2)CCCC1.[I-].[I-]
InChIInChI=1S/C17H32N2O4.2HI/c1-18(8-3-4-9-18)14-16(20)22-12-7-13-23-17(21)15-19(2)10-5-6-11-19;;/h3-15H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBYFPYUSGROOZER-UHFFFAOYSA-L
XLogP-5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.26
LogP ≤ 5-5.05
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_2', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 3122278
5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide
CID 10032608
3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 3122286
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 7123650
hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate
CID 57191320
(1-methylpiperidin-1-ium-1-yl)methyl carbonate
CID 166871618
5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate
CID 10484596
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate
CID 162509346
3-[2-(1-methylcyclopentyl)acetyl]oxypropyl 2-(1-methylcyclopentyl)acetate
CID 131972587
bis(1-(methoxymethyl)-1-methylpyrrolidin-1-ium);carbonate
CID 67154984
1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
CID 3048564
N-ethyl-2-(1-methylpyrrolidin-1-ium-1-yl)acetamide;methane;molecular hydrogen
CID 160890891

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide?
The IUPAC name of 3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide (CID 146051074) is 3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide.
What is the SMILES notation for 3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide?
The canonical SMILES for 3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide is C[N+]1(CC(=O)OCCCOC(=O)C[N+]2(C)CCCC2)CCCC1.[I-].[I-].
What is the InChIKey of 3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide?
The InChIKey is BYFPYUSGROOZER-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H32N2O4.2HI/c1-18(8-3-4-9-18)14-16(20)22-12-7-13-23-17(21)15-19(2)10-5-6-11-19;;/h3-15H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide?
3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide has a molecular weight of 582.26 g/mol, XLogP of -5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide is sourced from PubChem (CID 146051074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).