3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine

C10H13N2+ — CID 123513583

IUPAC3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine
SMILESC1=CC([N+]2=CCCC=C2)CN=C1
InChIInChI=1S/C10H13N2/c1-2-7-12(8-3-1)10-5-4-6-11-9-10/h2,4-8,10H,1,3,9H2/q+1
InChIKeyGRIWOHFKSIERLP-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.39
Rot. Bonds1

About 3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine

3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine (PubChem CID 123513583) has the molecular formula C10H13N2+ and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine.

Molecular Properties

Compound Name3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine
PubChem CID123513583
Molecular FormulaC10H13N2+
Molecular Weight161.23 g/mol
Exact Mass161.11
IUPAC Name3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine
SMILESC1=CC([N+]2=CCCC=C2)CN=C1
InChIInChI=1S/C10H13N2/c1-2-7-12(8-3-1)10-5-4-6-11-9-10/h2,4-8,10H,1,3,9H2/q+1
InChIKeyGRIWOHFKSIERLP-UHFFFAOYSA-N
XLogP1.39
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,10-Diazoniatricyclo[8.4.0.02,7]tetradeca-3,5,7,9,11,13-hexaene
CID 22237891
9Ah-pyrido[1,2-a]pyrazine
CID 45087529
(2S)-N,N,2-trimethyl-2,3-dihydropyridin-3-amine
CID 67991661
2-(2,5-Dihydropyridin-2-yl)-2,5-dihydropyridine
CID 90896499
3,8a-Dihydro-1,5-naphthyridine
CID 91252353
1-Methyl-3a,7a-dihydropyrrolo[3,2-b]pyridine
CID 91406679
1-(2,5-dihydropyridin-4-yl)-4H-pyridine
CID 91443502
3,8a-Dihydro-1,6-naphthyridine
CID 91523859
4,9a-dihydro-1H-pyrido[1,2-a]pyrazine
CID 91586874
1-(3,4-dihydropyridin-6-yl)-N,N-dimethylmethanamine
CID 138464061
3-(3a,7a-Dihydropyrrolo[3,2-b]pyridin-1-yl)propan-1-imine
CID 163490819
(9aR)-9aH-pyrido[1,2-a]pyrazine
CID 93499684

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine?
The IUPAC name of 3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine (CID 123513583) is 3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine.
What is the SMILES notation for 3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine?
The canonical SMILES for 3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine is C1=CC([N+]2=CCCC=C2)CN=C1.
What is the InChIKey of 3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine?
The InChIKey is GRIWOHFKSIERLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2/c1-2-7-12(8-3-1)10-5-4-6-11-9-10/h2,4-8,10H,1,3,9H2/q+1.
What are the key properties of 3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine?
3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine has a molecular weight of 161.23 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydropyridin-1-ium-1-yl)-2,3-dihydropyridine is sourced from PubChem (CID 123513583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).