1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide

C16H34I2N2O — CID 3048564

IUPAC1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
SMILESC[N+]1(CCOCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C16H34N2O.2HI/c1-17(9-5-3-6-10-17)13-15-19-16-14-18(2)11-7-4-8-12-18;;/h3-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMQGDTPQAUCBQDD-UHFFFAOYSA-L
MW524.27 g/mol
LogP-3.73
Rot. Bonds6

About 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide

1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide (PubChem CID 3048564) has the molecular formula C16H34I2N2O and a molecular weight of 524.27 g/mol. Its IUPAC name is 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
PubChem CID3048564
Molecular FormulaC16H34I2N2O
Molecular Weight524.27 g/mol
Exact Mass524.08
IUPAC Name1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
SMILESC[N+]1(CCOCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C16H34N2O.2HI/c1-17(9-5-3-6-10-17)13-15-19-16-14-18(2)11-7-4-8-12-18;;/h3-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMQGDTPQAUCBQDD-UHFFFAOYSA-L
XLogP-3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.27
LogP ≤ 5-3.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide?
The IUPAC name of 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide (CID 3048564) is 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide.
What is the SMILES notation for 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide?
The canonical SMILES for 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide is C[N+]1(CCOCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-].
What is the InChIKey of 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide?
The InChIKey is MQGDTPQAUCBQDD-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H34N2O.2HI/c1-17(9-5-3-6-10-17)13-15-19-16-14-18(2)11-7-4-8-12-18;;/h3-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide?
1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide has a molecular weight of 524.27 g/mol, XLogP of -3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide is sourced from PubChem (CID 3048564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).