4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium

C18H34N3+ — CID 176569506

IUPAC4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium
SMILESCCCCCC[N+]12CCCCC1C(C1=CCCNC1)NC2
InChIInChI=1S/C18H34N3/c1-2-3-4-6-12-21-13-7-5-10-17(21)18(20-15-21)16-9-8-11-19-14-16/h9,17-20H,2-8,10-15H2,1H3/q+1
InChIKeyIOCLQCRBJDSDJB-UHFFFAOYSA-N
MW292.49 g/mol
LogP2.79
Rot. Bonds6

About 4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium

4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium (PubChem CID 176569506) has the molecular formula C18H34N3+ and a molecular weight of 292.49 g/mol. Its IUPAC name is 4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium.

Molecular Properties

Compound Name4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium
PubChem CID176569506
Molecular FormulaC18H34N3+
Molecular Weight292.49 g/mol
Exact Mass292.27
IUPAC Name4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium
SMILESCCCCCC[N+]12CCCCC1C(C1=CCCNC1)NC2
InChIInChI=1S/C18H34N3/c1-2-3-4-6-12-21-13-7-5-10-17(21)18(20-15-21)16-9-8-11-19-14-16/h9,17-20H,2-8,10-15H2,1H3/q+1
InChIKeyIOCLQCRBJDSDJB-UHFFFAOYSA-N
XLogP2.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium with MolForge

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Related Compounds

6-[6-(4-Fluoro-3-methylcyclohexyl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 123991766
10-Methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595998
(1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596228
1-[3-(Imidazolidin-1-ylmethyl)pent-3-en-2-yl]piperidine
CID 70025158
1-[(E)-3-(1-imidazolidin-1-ylethyl)pent-3-en-2-yl]-2-methylpiperidine
CID 70165282
1-[(E)-4-(imidazolidin-1-ylmethyl)hept-4-en-2-yl]piperidine
CID 70165284
2-(Cyclohexen-1-yl)-4-hept-1-en-2-yl-6-methyl-1,3-diazinane
CID 121466889
6-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569091
3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569151
6-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569165
1-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridine
CID 176569291
5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine
CID 176569340

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium?
The IUPAC name of 4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium (CID 176569506) is 4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium.
What is the SMILES notation for 4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium?
The canonical SMILES for 4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium is CCCCCC[N+]12CCCCC1C(C1=CCCNC1)NC2.
What is the InChIKey of 4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium?
The InChIKey is IOCLQCRBJDSDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N3/c1-2-3-4-6-12-21-13-7-5-10-17(21)18(20-15-21)16-9-8-11-19-14-16/h9,17-20H,2-8,10-15H2,1H3/q+1.
What are the key properties of 4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium?
4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium has a molecular weight of 292.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium is sourced from PubChem (CID 176569506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).