1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium

C7H13N — CID 20756613

IUPAC1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES[CH2-][NH+]1CC=C(C)CC1
InChIInChI=1S/C7H13N/c1-7-3-5-8(2)6-4-7/h3,8H,2,4-6H2,1H3
InChIKeyBBHOOVXFIGIFKB-UHFFFAOYSA-N
MW111.19 g/mol
LogP0.01
Rot. Bonds

About 1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium

1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium (PubChem CID 20756613) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium
PubChem CID20756613
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES[CH2-][NH+]1CC=C(C)CC1
InChIInChI=1S/C7H13N/c1-7-3-5-8(2)6-4-7/h3,8H,2,4-6H2,1H3
InChIKeyBBHOOVXFIGIFKB-UHFFFAOYSA-N
XLogP0.01
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2,3,6-Tetrahydropyridine
CID 12750
4-Methyl-1,2,3,6-tetrahydropyridine
CID 5231576
Pyridine, 1,2,3,6-tetrahydro-1,4-dimethyl-
CID 11389372
4-Methyl-1,2,3,6-tetrahydropyridine hydrochloride
CID 13241116
(1-Methyl-1,2,3,6-tetrahydropyridin-4-yl)methanamine
CID 55283731
(1,2,3,6-Tetrahydropyridin-4-yl)methanamine dihydrochloride
CID 89303161
3,4-Dimethyl-1,2,5,6-tetrahydropyridine
CID 10997188
5-Methyl-1,2,3,6-tetrahydropyridine
CID 5250455
4-Ethyl-1,2,3,6-tetrahydropyridine
CID 21473622
Pyridine, 1,2,5,6-tetrahydro-4,6-dimethyl-
CID 23423762
2-(4-Methyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-amine
CID 12700151
3-Propylidenepyrrolidine
CID 79875565

Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium?
The IUPAC name of 1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium (CID 20756613) is 1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium.
What is the SMILES notation for 1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium?
The canonical SMILES for 1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium is [CH2-][NH+]1CC=C(C)CC1.
What is the InChIKey of 1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium?
The InChIKey is BBHOOVXFIGIFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-7-3-5-8(2)6-4-7/h3,8H,2,4-6H2,1H3.
What are the key properties of 1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium?
1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium has a molecular weight of 111.19 g/mol, XLogP of 0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-4-methyl-1,2,3,6-tetrahydropyridin-1-ium is sourced from PubChem (CID 20756613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).