1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide

C14H30I2N2 — CID 3048216

IUPAC1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide
SMILESC[N+]1(CCCC[N+]2(C)CCCC2)CCCC1.[I-].[I-]
InChIInChI=1S/C14H30N2.2HI/c1-15(9-3-4-10-15)13-7-8-14-16(2)11-5-6-12-16;;/h3-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeySUWFVOCAJFPMMR-UHFFFAOYSA-L
MW480.22 g/mol
LogP-3.74
Rot. Bonds5

About 1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide

1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide (PubChem CID 3048216) has the molecular formula C14H30I2N2 and a molecular weight of 480.22 g/mol. Its IUPAC name is 1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide
PubChem CID3048216
Molecular FormulaC14H30I2N2
Molecular Weight480.22 g/mol
Exact Mass480.05
IUPAC Name1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide
SMILESC[N+]1(CCCC[N+]2(C)CCCC2)CCCC1.[I-].[I-]
InChIInChI=1S/C14H30N2.2HI/c1-15(9-3-4-10-15)13-7-8-14-16(2)11-5-6-12-16;;/h3-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeySUWFVOCAJFPMMR-UHFFFAOYSA-L
XLogP-3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.22
LogP ≤ 5-3.74
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-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide?
The IUPAC name of 1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide (CID 3048216) is 1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide.
What is the SMILES notation for 1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide?
The canonical SMILES for 1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide is C[N+]1(CCCC[N+]2(C)CCCC2)CCCC1.[I-].[I-].
What is the InChIKey of 1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide?
The InChIKey is SUWFVOCAJFPMMR-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H30N2.2HI/c1-15(9-3-4-10-15)13-7-8-14-16(2)11-5-6-12-16;;/h3-14H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide?
1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide has a molecular weight of 480.22 g/mol, XLogP of -3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium diiodide is sourced from PubChem (CID 3048216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).