1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide

C18H38I2N2 — CID 3048299

IUPAC1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
SMILESC[N+]1(CCCCCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C18H38N2.2HI/c1-19(15-9-5-10-16-19)13-7-3-4-8-14-20(2)17-11-6-12-18-20;;/h3-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyUDDCJZOJJDNAFF-UHFFFAOYSA-L
MW536.32 g/mol
LogP-2.18
Rot. Bonds7

About 1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide

1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide (PubChem CID 3048299) has the molecular formula C18H38I2N2 and a molecular weight of 536.32 g/mol. Its IUPAC name is 1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
PubChem CID3048299
Molecular FormulaC18H38I2N2
Molecular Weight536.32 g/mol
Exact Mass536.11
IUPAC Name1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
SMILESC[N+]1(CCCCCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C18H38N2.2HI/c1-19(15-9-5-10-16-19)13-7-3-4-8-14-20(2)17-11-6-12-18-20;;/h3-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyUDDCJZOJJDNAFF-UHFFFAOYSA-L
XLogP-2.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.32
LogP ≤ 5-2.18
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-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
The IUPAC name of 1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide (CID 3048299) is 1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide.
What is the SMILES notation for 1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
The canonical SMILES for 1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide is C[N+]1(CCCCCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-].
What is the InChIKey of 1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
The InChIKey is UDDCJZOJJDNAFF-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H38N2.2HI/c1-19(15-9-5-10-16-19)13-7-3-4-8-14-20(2)17-11-6-12-18-20;;/h3-18H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide has a molecular weight of 536.32 g/mol, XLogP of -2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide is sourced from PubChem (CID 3048299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).