1,5-dimethyl-3,4-dihydropyridin-1-ium

C7H12N+ — CID 59938161

IUPAC1,5-dimethyl-3,4-dihydropyridin-1-ium
SMILESCC1=C[N+](C)=CCC1
InChIInChI=1S/C7H12N/c1-7-4-3-5-8(2)6-7/h5-6H,3-4H2,1-2H3/q+1
InChIKeySJIQITVFVROZQW-UHFFFAOYSA-N
MW110.18 g/mol
LogP1.40
Rot. Bonds

About 1,5-dimethyl-3,4-dihydropyridin-1-ium

1,5-dimethyl-3,4-dihydropyridin-1-ium (PubChem CID 59938161) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is 1,5-dimethyl-3,4-dihydropyridin-1-ium.

Molecular Properties

Compound Name1,5-dimethyl-3,4-dihydropyridin-1-ium
PubChem CID59938161
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Name1,5-dimethyl-3,4-dihydropyridin-1-ium
SMILESCC1=C[N+](C)=CCC1
InChIInChI=1S/C7H12N/c1-7-4-3-5-8(2)6-7/h5-6H,3-4H2,1-2H3/q+1
InChIKeySJIQITVFVROZQW-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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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Related Compounds

5-Ethyl-3,4-dihydropyridine
CID 14979265
3-Fluoro-5-methyl-3,4-dihydropyridine
CID 89642561
4-Fluoro-5-methyl-3,4-dihydropyridine
CID 90764020
5-Fluoro-1-methyl-3,4-dihydropyridin-1-ium
CID 174284531
N-(cyclohexylidenemethyl)propan-1-imine
CID 12942395
5-Methyl-3,4-dihydropyridine
CID 14979264
4,5-Dimethyl-3,4-dihydropyridine
CID 14979272
1,4-dimethyl-3H-pyrrol-1-ium
CID 20688981
4-ethyl-3H-pyrrole
CID 21341367
5-Butyl-3,4-dihydropyridine
CID 56992845
5-Propyl-3,4-dihydropyridine
CID 57125642
5-methyl-4-methylidene-3H-pyridine
CID 59284208

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3,4-dihydropyridin-1-ium?
The IUPAC name of 1,5-dimethyl-3,4-dihydropyridin-1-ium (CID 59938161) is 1,5-dimethyl-3,4-dihydropyridin-1-ium.
What is the SMILES notation for 1,5-dimethyl-3,4-dihydropyridin-1-ium?
The canonical SMILES for 1,5-dimethyl-3,4-dihydropyridin-1-ium is CC1=C[N+](C)=CCC1.
What is the InChIKey of 1,5-dimethyl-3,4-dihydropyridin-1-ium?
The InChIKey is SJIQITVFVROZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N/c1-7-4-3-5-8(2)6-7/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of 1,5-dimethyl-3,4-dihydropyridin-1-ium?
1,5-dimethyl-3,4-dihydropyridin-1-ium has a molecular weight of 110.18 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3,4-dihydropyridin-1-ium is sourced from PubChem (CID 59938161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).