2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide

C15H20Br2N2 — CID 12598864

IUPAC2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
SMILESCc1cccc[n+]1CCC[n+]1ccccc1C.[Br-].[Br-]
InChIInChI=1S/C15H20N2.2BrH/c1-14-8-3-5-10-16(14)12-7-13-17-11-6-4-9-15(17)2;;/h3-6,8-11H,7,12-13H2,1-2H3;2*1H/q+2;;/p-2
InChIKeySMLQTRIKQCOLQY-UHFFFAOYSA-L
MW388.15 g/mol
LogP-4.02
Rot. Bonds4

About 2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide

2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide (PubChem CID 12598864) has the molecular formula C15H20Br2N2 and a molecular weight of 388.15 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
PubChem CID12598864
Molecular FormulaC15H20Br2N2
Molecular Weight388.15 g/mol
Exact Mass386.00
IUPAC Name2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
SMILESCc1cccc[n+]1CCC[n+]1ccccc1C.[Br-].[Br-]
InChIInChI=1S/C15H20N2.2BrH/c1-14-8-3-5-10-16(14)12-7-13-17-11-6-4-9-15(17)2;;/h3-6,8-11H,7,12-13H2,1-2H3;2*1H/q+2;;/p-2
InChIKeySMLQTRIKQCOLQY-UHFFFAOYSA-L
XLogP-4.02
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.15
LogP ≤ 5-4.02
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide?
The IUPAC name of 2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide (CID 12598864) is 2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide is Cc1cccc[n+]1CCC[n+]1ccccc1C.[Br-].[Br-].
What is the InChIKey of 2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide?
The InChIKey is SMLQTRIKQCOLQY-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H20N2.2BrH/c1-14-8-3-5-10-16(14)12-7-13-17-11-6-4-9-15(17)2;;/h3-6,8-11H,7,12-13H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide?
2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide has a molecular weight of 388.15 g/mol, XLogP of -4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide is sourced from PubChem (CID 12598864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).