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

C15H20N2+2 — CID 58017438

IUPAC1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
SMILESC[n+]1ccccc1CCCc1cccc[n+]1C
InChIInChI=1S/C15H20N2/c1-16-12-5-3-8-14(16)10-7-11-15-9-4-6-13-17(15)2/h3-6,8-9,12-13H,7,10-11H2,1-2H3/q+2
InChIKeyXSRFPLDPTMBNPT-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.51
Rot. Bonds4

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

1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium (PubChem CID 58017438) has the molecular formula C15H20N2+2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
PubChem CID58017438
Molecular FormulaC15H20N2+2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
SMILESC[n+]1ccccc1CCCc1cccc[n+]1C
InChIInChI=1S/C15H20N2/c1-16-12-5-3-8-14(16)10-7-11-15-9-4-6-13-17(15)2/h3-6,8-9,12-13H,7,10-11H2,1-2H3/q+2
InChIKeyXSRFPLDPTMBNPT-UHFFFAOYSA-N
XLogP1.51
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.51
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 1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium (CID 58017438) is 1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium is C[n+]1ccccc1CCCc1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium?
The InChIKey is XSRFPLDPTMBNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-16-12-5-3-8-14(16)10-7-11-15-9-4-6-13-17(15)2/h3-6,8-9,12-13H,7,10-11H2,1-2H3/q+2.
What are the key properties of 1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium?
1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium has a molecular weight of 228.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium is sourced from PubChem (CID 58017438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).