1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide

C20H32I2N2 — CID 172850562

IUPAC1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
SMILESCCCC[n+]1ccc(C)cc1.CCCC[n+]1cccc(C)c1.[I-].[I-]
InChIInChI=1S/2C10H16N.2HI/c1-3-4-7-11-8-5-10(2)6-9-11;1-3-4-7-11-8-5-6-10(2)9-11;;/h2*5-6,8-9H,3-4,7H2,1-2H3;2*1H/q2*+1;;/p-2
InChIKeyXZWWJVWQNSHFRJ-UHFFFAOYSA-L
MW554.30 g/mol
LogP-1.83
Rot. Bonds6

About 1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide

1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide (PubChem CID 172850562) has the molecular formula C20H32I2N2 and a molecular weight of 554.30 g/mol. Its IUPAC name is 1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide.

Molecular Properties

Compound Name1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
PubChem CID172850562
Molecular FormulaC20H32I2N2
Molecular Weight554.30 g/mol
Exact Mass554.07
IUPAC Name1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
SMILESCCCC[n+]1ccc(C)cc1.CCCC[n+]1cccc(C)c1.[I-].[I-]
InChIInChI=1S/2C10H16N.2HI/c1-3-4-7-11-8-5-10(2)6-9-11;1-3-4-7-11-8-5-6-10(2)9-11;;/h2*5-6,8-9H,3-4,7H2,1-2H3;2*1H/q2*+1;;/p-2
InChIKeyXZWWJVWQNSHFRJ-UHFFFAOYSA-L
XLogP-1.83
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.30
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961
CID 86295599
CID 86295599
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043
1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
CID 24781977
CID 162271857
CID 162271857
3-bromo-1-butylpyridin-1-ium iodide
CID 139697439
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
CID 141236058

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide?
The IUPAC name of 1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide (CID 172850562) is 1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide.
What is the SMILES notation for 1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide?
The canonical SMILES for 1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide is CCCC[n+]1ccc(C)cc1.CCCC[n+]1cccc(C)c1.[I-].[I-].
What is the InChIKey of 1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide?
The InChIKey is XZWWJVWQNSHFRJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H16N.2HI/c1-3-4-7-11-8-5-10(2)6-9-11;1-3-4-7-11-8-5-6-10(2)9-11;;/h2*5-6,8-9H,3-4,7H2,1-2H3;2*1H/q2*+1;;/p-2.
What are the key properties of 1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide?
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide has a molecular weight of 554.30 g/mol, XLogP of -1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide is sourced from PubChem (CID 172850562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).