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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane

C73H152N10+6 — CID 158877274

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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane

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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane (PubChem CID 158877274) has the molecular formula C73H152N10+6 and a molecular weight of 1170.09 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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane.

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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
• PubChem CID: 158877274
• Molecular Formula: C73H152N10+6
• Molecular Weight: 1170.09 g/mol
• Exact Mass: 1169.22
• 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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
• SMILES: CC(C)C12CC[N+](C(C)C)(CC1)CC2.CC(C)N1CC2CC1C[N+]2(C)C(C)C.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.CC(C)[N+]1(C(C)C)CCCC1
• InChI: InChI=1S/2C13H27N2.C13H26N.2C12H25N2.C10H22N/c1-11(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;1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;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;1-9(2)11(10(3)4)7-5-6-8-11/h2*11-13H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;9-12H,6-8H2,1-5H3;10-12H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3/q6*+1
• InChIKey: JCPBSCQMQVQHBO-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.09
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?

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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane (CID 158877274) 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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane.

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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?

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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane is CC(C)C12CC[N+](C(C)C)(CC1)CC2.CC(C)N1CC2CC1C[N+]2(C)C(C)C.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.CC(C)[N+]1(C(C)C)CCCC1.

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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?

The InChIKey is JCPBSCQMQVQHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H27N2.C13H26N.2C12H25N2.C10H22N/c1-11(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;1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;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;1-9(2)11(10(3)4)7-5-6-8-11/h2*11-13H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;9-12H,6-8H2,1-5H3;10-12H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3/q6*+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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?

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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane has a molecular weight of 1170.09 g/mol, XLogP of 13.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 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[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 158877274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).