4-methyl-2,3,4,5-tetrahydropyridin-1-ium

C6H12N+ — CID 152761277

IUPAC4-methyl-2,3,4,5-tetrahydropyridin-1-ium
SMILESCC1CC=[NH+]CC1
InChIInChI=1S/C6H11N/c1-6-2-4-7-5-3-6/h4,6H,2-3,5H2,1H3/p+1
InChIKeyWCOPOGXFGDHRNT-UHFFFAOYSA-O
MW98.17 g/mol
LogP-0.43
Rot. Bonds

About 4-methyl-2,3,4,5-tetrahydropyridin-1-ium

4-methyl-2,3,4,5-tetrahydropyridin-1-ium (PubChem CID 152761277) has the molecular formula C6H12N+ and a molecular weight of 98.17 g/mol. Its IUPAC name is 4-methyl-2,3,4,5-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name4-methyl-2,3,4,5-tetrahydropyridin-1-ium
PubChem CID152761277
Molecular FormulaC6H12N+
Molecular Weight98.17 g/mol
Exact Mass98.10
IUPAC Name4-methyl-2,3,4,5-tetrahydropyridin-1-ium
SMILESCC1CC=[NH+]CC1
InChIInChI=1S/C6H11N/c1-6-2-4-7-5-3-6/h4,6H,2-3,5H2,1H3/p+1
InChIKeyWCOPOGXFGDHRNT-UHFFFAOYSA-O
XLogP-0.43
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,4,5-tetrahydropyridin-1-ium?
The IUPAC name of 4-methyl-2,3,4,5-tetrahydropyridin-1-ium (CID 152761277) is 4-methyl-2,3,4,5-tetrahydropyridin-1-ium.
What is the SMILES notation for 4-methyl-2,3,4,5-tetrahydropyridin-1-ium?
The canonical SMILES for 4-methyl-2,3,4,5-tetrahydropyridin-1-ium is CC1CC=[NH+]CC1.
What is the InChIKey of 4-methyl-2,3,4,5-tetrahydropyridin-1-ium?
The InChIKey is WCOPOGXFGDHRNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N/c1-6-2-4-7-5-3-6/h4,6H,2-3,5H2,1H3/p+1.
What are the key properties of 4-methyl-2,3,4,5-tetrahydropyridin-1-ium?
4-methyl-2,3,4,5-tetrahydropyridin-1-ium has a molecular weight of 98.17 g/mol, XLogP of -0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,4,5-tetrahydropyridin-1-ium is sourced from PubChem (CID 152761277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).