1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide

C19H40I2N2 — CID 3048295

IUPAC1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide
SMILESC[N+]1(CCCCCCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C19H40N2.2HI/c1-20(16-10-6-11-17-20)14-8-4-3-5-9-15-21(2)18-12-7-13-19-21;;/h3-19H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyNXLIEUOZIPULBY-UHFFFAOYSA-L
MW550.35 g/mol
LogP-1.79
Rot. Bonds8

About 1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide

1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide (PubChem CID 3048295) has the molecular formula C19H40I2N2 and a molecular weight of 550.35 g/mol. Its IUPAC name is 1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide
PubChem CID3048295
Molecular FormulaC19H40I2N2
Molecular Weight550.35 g/mol
Exact Mass550.13
IUPAC Name1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide
SMILESC[N+]1(CCCCCCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C19H40N2.2HI/c1-20(16-10-6-11-17-20)14-8-4-3-5-9-15-21(2)18-12-7-13-19-21;;/h3-19H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyNXLIEUOZIPULBY-UHFFFAOYSA-L
XLogP-1.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.35
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide?
The IUPAC name of 1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide (CID 3048295) is 1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide.
What is the SMILES notation for 1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide?
The canonical SMILES for 1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide is C[N+]1(CCCCCCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-].
What is the InChIKey of 1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide?
The InChIKey is NXLIEUOZIPULBY-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H40N2.2HI/c1-20(16-10-6-11-17-20)14-8-4-3-5-9-15-21(2)18-12-7-13-19-21;;/h3-19H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide?
1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide has a molecular weight of 550.35 g/mol, XLogP of -1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]piperidin-1-ium diiodide is sourced from PubChem (CID 3048295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).