1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide

C10H16Br3N — CID 25241724

IUPAC1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
SMILESBrBr.CCCC[n+]1cccc(C)c1.[Br-]
InChIInChI=1S/C10H16N.Br2.BrH/c1-3-4-7-11-8-5-6-10(2)9-11;1-2;/h5-6,8-9H,3-4,7H2,1-2H3;;1H/q+1;;/p-1
InChIKeyTXOAACQQDCSLEZ-UHFFFAOYSA-M
MW389.96 g/mol
LogP0.78
Rot. Bonds3

About 1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide

1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide (PubChem CID 25241724) has the molecular formula C10H16Br3N and a molecular weight of 389.96 g/mol. Its IUPAC name is 1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide.

Molecular Properties

Compound Name1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
PubChem CID25241724
Molecular FormulaC10H16Br3N
Molecular Weight389.96 g/mol
Exact Mass386.88
IUPAC Name1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
SMILESBrBr.CCCC[n+]1cccc(C)c1.[Br-]
InChIInChI=1S/C10H16N.Br2.BrH/c1-3-4-7-11-8-5-6-10(2)9-11;1-2;/h5-6,8-9H,3-4,7H2,1-2H3;;1H/q+1;;/p-1
InChIKeyTXOAACQQDCSLEZ-UHFFFAOYSA-M
XLogP0.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.96
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
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-hexadecylpyridin-1-ium bromide
CID 129286173
3-bromo-1-butylpyridin-1-ium iodide
CID 139697439

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide?
The IUPAC name of 1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide (CID 25241724) is 1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide.
What is the SMILES notation for 1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide?
The canonical SMILES for 1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide is BrBr.CCCC[n+]1cccc(C)c1.[Br-].
What is the InChIKey of 1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide?
The InChIKey is TXOAACQQDCSLEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.Br2.BrH/c1-3-4-7-11-8-5-6-10(2)9-11;1-2;/h5-6,8-9H,3-4,7H2,1-2H3;;1H/q+1;;/p-1.
What are the key properties of 1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide?
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide has a molecular weight of 389.96 g/mol, XLogP of 0.78, 3 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;molecular bromine;bromide is sourced from PubChem (CID 25241724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).