trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide

C14H30I2N2O2 — CID 3031621

IUPACtrimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide
SMILESCC(C[N+]1(C)CCCC1)C(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C14H30N2O2.2HI/c1-13(12-16(5)8-6-7-9-16)14(17)18-11-10-15(2,3)4;;/h13H,6-12H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyIAVMZJWLAJBSIO-UHFFFAOYSA-L
MW512.21 g/mol
LogP-4.88
Rot. Bonds6

About trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide

trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide (PubChem CID 3031621) has the molecular formula C14H30I2N2O2 and a molecular weight of 512.21 g/mol. Its IUPAC name is trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide
PubChem CID3031621
Molecular FormulaC14H30I2N2O2
Molecular Weight512.21 g/mol
Exact Mass512.04
IUPAC Nametrimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide
SMILESCC(C[N+]1(C)CCCC1)C(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C14H30N2O2.2HI/c1-13(12-16(5)8-6-7-9-16)14(17)18-11-10-15(2,3)4;;/h13H,6-12H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyIAVMZJWLAJBSIO-UHFFFAOYSA-L
XLogP-4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.21
LogP ≤ 5-4.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide (CID 3031621) is trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide is CC(C[N+]1(C)CCCC1)C(=O)OCC[N+](C)(C)C.[I-].[I-].
What is the InChIKey of trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide?
The InChIKey is IAVMZJWLAJBSIO-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H30N2O2.2HI/c1-13(12-16(5)8-6-7-9-16)14(17)18-11-10-15(2,3)4;;/h13H,6-12H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide?
trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide has a molecular weight of 512.21 g/mol, XLogP of -4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-methyl-3-(1-methylpyrrolidin-1-ium-1-yl)propanoyl]oxyethyl]azanium diiodide is sourced from PubChem (CID 3031621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).