1,2-dimethyl-2,5-dihydropyridin-1-ium

C7H12N+ — CID 123168053

IUPAC1,2-dimethyl-2,5-dihydropyridin-1-ium
SMILESCC1C=CCC=[N+]1C
InChIInChI=1S/C7H12N/c1-7-5-3-4-6-8(7)2/h3,5-7H,4H2,1-2H3/q+1
InChIKeyCXBALPCVVMJUFN-UHFFFAOYSA-N
MW110.18 g/mol
LogP1.05
Rot. Bonds

About 1,2-dimethyl-2,5-dihydropyridin-1-ium

1,2-dimethyl-2,5-dihydropyridin-1-ium (PubChem CID 123168053) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is 1,2-dimethyl-2,5-dihydropyridin-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-2,5-dihydropyridin-1-ium
PubChem CID123168053
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Name1,2-dimethyl-2,5-dihydropyridin-1-ium
SMILESCC1C=CCC=[N+]1C
InChIInChI=1S/C7H12N/c1-7-5-3-4-6-8(7)2/h3,5-7H,4H2,1-2H3/q+1
InChIKeyCXBALPCVVMJUFN-UHFFFAOYSA-N
XLogP1.05
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2,3-dihydropyridine
CID 21652564
(E)-N-prop-2-enylpent-3-en-1-imine
CID 101152594
1-Methyl-2,3-dihydropyridin-1-ium
CID 17977157
5-Methyl-2,5-dihydropyridine
CID 57146774
1,2-dimethyl-2H-pyrrol-1-ium
CID 59790502
2-Methyl-2,5-dihydropyridine
CID 68099548
2-methyl-3,6-dihydro-2H-azepine
CID 68099620
2-methyl-5,6-dihydro-2H-azepine
CID 68099635
(2S)-2-methyl-2,3-dihydropyridine
CID 70325960
2,6-Dimethyl-2,5-dihydropyridine
CID 90858951
N-pent-3-en-2-ylethanimine
CID 90880955
2-Ethyl-2,5-dihydropyridine
CID 91327655

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-2,5-dihydropyridin-1-ium?
The IUPAC name of 1,2-dimethyl-2,5-dihydropyridin-1-ium (CID 123168053) is 1,2-dimethyl-2,5-dihydropyridin-1-ium.
What is the SMILES notation for 1,2-dimethyl-2,5-dihydropyridin-1-ium?
The canonical SMILES for 1,2-dimethyl-2,5-dihydropyridin-1-ium is CC1C=CCC=[N+]1C.
What is the InChIKey of 1,2-dimethyl-2,5-dihydropyridin-1-ium?
The InChIKey is CXBALPCVVMJUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N/c1-7-5-3-4-6-8(7)2/h3,5-7H,4H2,1-2H3/q+1.
What are the key properties of 1,2-dimethyl-2,5-dihydropyridin-1-ium?
1,2-dimethyl-2,5-dihydropyridin-1-ium has a molecular weight of 110.18 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-2,5-dihydropyridin-1-ium is sourced from PubChem (CID 123168053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).