1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane

C89H182N9+7 — CID 158581663

About 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane

1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane (PubChem CID 158581663) has the molecular formula C89H182N9+7 and a molecular weight of 1378.50 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane
• PubChem CID: 158581663
• Molecular Formula: C89H182N9+7
• Molecular Weight: 1378.50 g/mol
• Exact Mass: 1377.45
• IUPAC Name: 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane
• SMILES: CC(C)C12CCC[N+](C(C)C)(CCC1)C2.CC(C)C12CC[N+](C(C)C)(CC1)C2.CC(C)C12CC[N+](C(C)C)(CC1)CC2.CC(C)C1CC2CCC(C1)[N+]2(C)C(C)C.CC(C)N1CC2C[N+](C)(C(C)C)CC2C1.CC(C)N1CC[N+]2(C(C)C)CCC1CC2.CC(C)[N+]1(C(C)C)CCCC1
• InChI: InChI=1S/2C14H28N.2C13H27N2.C13H26N.C12H24N.C10H22N/c1-10(2)12-8-13-6-7-14(9-12)15(13,5)11(3)4;1-12(2)14-7-5-9-15(11-14,13(3)4)10-6-8-14;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)13-5-8-14(9-6-13,10-7-13)12(3)4;1-10(2)12-5-7-13(9-12,8-6-12)11(3)4;1-9(2)11(10(3)4)7-5-6-8-11/h10-14H,6-9H2,1-5H3;12-13H,5-11H2,1-4H3;10-13H,6-9H2,1-5H3;11-13H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3/q7*+1
• InChIKey: HTICFKVUZWCZKQ-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1378.50
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane?

The IUPAC name of 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane (CID 158581663) is 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane.

What is the SMILES notation for 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane?

The canonical SMILES for 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane is CC(C)C12CCC[N+](C(C)C)(CCC1)C2.CC(C)C12CC[N+](C(C)C)(CC1)C2.CC(C)C12CC[N+](C(C)C)(CC1)CC2.CC(C)C1CC2CCC(C1)[N+]2(C)C(C)C.CC(C)N1CC2C[N+](C)(C(C)C)CC2C1.CC(C)N1CC[N+]2(C(C)C)CCC1CC2.CC(C)[N+]1(C(C)C)CCCC1.

What is the InChIKey of 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane?

The InChIKey is HTICFKVUZWCZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H28N.2C13H27N2.C13H26N.C12H24N.C10H22N/c1-10(2)12-8-13-6-7-14(9-12)15(13,5)11(3)4;1-12(2)14-7-5-9-15(11-14,13(3)4)10-6-8-14;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)13-5-8-14(9-6-13,10-7-13)12(3)4;1-10(2)12-5-7-13(9-12,8-6-12)11(3)4;1-9(2)11(10(3)4)7-5-6-8-11/h10-14H,6-9H2,1-5H3;12-13H,5-11H2,1-4H3;10-13H,6-9H2,1-5H3;11-13H,5-10H2,1-4H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3/q7*+1.

What are the key properties of 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane?

1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane has a molecular weight of 1378.50 g/mol, XLogP of 18.92, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,5-di(propan-2-yl)-1-azoniabicyclo[3.3.1]nonane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;8-methyl-3,8-di(propan-2-yl)-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 158581663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).