2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane

C104H214N14+8 — CID 159187563

About 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane

2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane (PubChem CID 159187563) has the molecular formula C104H214N14+8 and a molecular weight of 1660.95 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane
• PubChem CID: 159187563
• Molecular Formula: C104H214N14+8
• Molecular Weight: 1660.95 g/mol
• Exact Mass: 1659.71
• IUPAC Name: 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane
• SMILES: CC(C)C12CC[N+](C(C)C)(CC1)C2.CC(C)C1C[N+]2(C(C)C)CCC1CC2.CC(C)N1CC2CC1C[N+]2(C)C(C)C.CC(C)N1CC2C[N+](C)(C(C)C)CC2C1.CC(C)N1CCC2(CC1)CC[N+](C)(C(C)C)CC2.CC(C)N1CC[N+]2(C(C)C)CCC1C2.CC(C)N1CC[N+]2(C(C)C)CCC1CC2.CC(C)N1CC[N+]2(C(C)C)CCCC2C1
• InChI: InChI=1S/C16H33N2.3C13H27N2.C13H26N.2C12H25N2.C12H24N/c1-14(2)17-10-6-16(7-11-17)8-12-18(5,13-9-16)15(3)4;1-10(2)14-6-12-8-15(5,11(3)4)9-13(12)7-14;1-11(2)14-7-10-15(12(3)4)8-5-13(14)6-9-15;1-11(2)14-7-9-15(12(3)4)8-5-6-13(15)10-14;1-10(2)13-9-14(11(3)4)7-5-12(13)6-8-14;1-9(2)13-7-12-6-11(13)8-14(12,5)10(3)4;1-10(2)13-6-8-14(11(3)4)7-5-12(13)9-14;1-10(2)12-5-7-13(9-12,8-6-12)11(3)4/h14-15H,6-13H2,1-5H3;10-13H,6-9H2,1-5H3;2*11-13H,5-10H2,1-4H3;10-13H,5-9H2,1-4H3;9-12H,6-8H2,1-5H3;10-12H,5-9H2,1-4H3;10-11H,5-9H2,1-4H3/q8*+1
• InChIKey: KNRJUMRRNKBQQB-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1660.95
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane?

The IUPAC name of 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane (CID 159187563) is 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane.

What is the SMILES notation for 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane?

The canonical SMILES for 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane is CC(C)C12CC[N+](C(C)C)(CC1)C2.CC(C)C1C[N+]2(C(C)C)CCC1CC2.CC(C)N1CC2CC1C[N+]2(C)C(C)C.CC(C)N1CC2C[N+](C)(C(C)C)CC2C1.CC(C)N1CCC2(CC1)CC[N+](C)(C(C)C)CC2.CC(C)N1CC[N+]2(C(C)C)CCC1C2.CC(C)N1CC[N+]2(C(C)C)CCC1CC2.CC(C)N1CC[N+]2(C(C)C)CCCC2C1.

What is the InChIKey of 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane?

The InChIKey is KNRJUMRRNKBQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N2.3C13H27N2.C13H26N.2C12H25N2.C12H24N/c1-14(2)17-10-6-16(7-11-17)8-12-18(5,13-9-16)15(3)4;1-10(2)14-6-12-8-15(5,11(3)4)9-13(12)7-14;1-11(2)14-7-10-15(12(3)4)8-5-13(14)6-9-15;1-11(2)14-7-9-15(12(3)4)8-5-6-13(15)10-14;1-10(2)13-9-14(11(3)4)7-5-12(13)6-8-14;1-9(2)13-7-12-6-11(13)8-14(12,5)10(3)4;1-10(2)13-6-8-14(11(3)4)7-5-12(13)9-14;1-10(2)12-5-7-13(9-12,8-6-12)11(3)4/h14-15H,6-13H2,1-5H3;10-13H,6-9H2,1-5H3;2*11-13H,5-10H2,1-4H3;10-13H,5-9H2,1-4H3;9-12H,6-8H2,1-5H3;10-12H,5-9H2,1-4H3;10-11H,5-9H2,1-4H3/q8*+1.

What are the key properties of 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane?

2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane has a molecular weight of 1660.95 g/mol, XLogP of 18.12, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane is sourced from PubChem (CID 159187563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).