1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane

C41H90N6+6 — CID 159214389

About 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane

1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 159214389) has the molecular formula C41H90N6+6 and a molecular weight of 667.21 g/mol. Its IUPAC name is 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
• PubChem CID: 159214389
• Molecular Formula: C41H90N6+6
• Molecular Weight: 667.21 g/mol
• Exact Mass: 666.72
• IUPAC Name: 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
• SMILES: C.CC(C)[N+]12CC[N+](C[N+]34CC[N+](C)(CC3)CC4)(CC1)CC2.CCCCCCCC(C)C.CCCC[N+]12CC[N+](C(C)C)(CC1)CC2
• InChI: InChI=1S/C17H36N4.C13H28N2.C10H22.CH4/c1-17(2)21-13-10-20(11-14-21,12-15-21)16-19-7-4-18(3,5-8-19)6-9-19;1-4-5-6-14-7-10-15(11-8-14,12-9-14)13(2)3;1-4-5-6-7-8-9-10(2)3;/h17H,4-16H2,1-3H3;13H,4-12H2,1-3H3;10H,4-9H2,1-3H3;1H4/q+4;+2
• InChIKey: KQWPKIWUYXJMHU-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.21
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The IUPAC name of 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 159214389) is 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane.

What is the SMILES notation for 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The canonical SMILES for 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane is C.CC(C)[N+]12CC[N+](C[N+]34CC[N+](C)(CC3)CC4)(CC1)CC2.CCCCCCCC(C)C.CCCC[N+]12CC[N+](C(C)C)(CC1)CC2.

What is the InChIKey of 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The InChIKey is KQWPKIWUYXJMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4.C13H28N2.C10H22.CH4/c1-17(2)21-13-10-20(11-14-21,12-15-21)16-19-7-4-18(3,5-8-19)6-9-19;1-4-5-6-14-7-10-15(11-8-14,12-9-14)13(2)3;1-4-5-6-7-8-9-10(2)3;/h17H,4-16H2,1-3H3;13H,4-12H2,1-3H3;10H,4-9H2,1-3H3;1H4/q+4;+2;;.

What are the key properties of 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane?

1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 667.21 g/mol, XLogP of 6.80, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octane;methane;2-methylnonane;1-methyl-4-[(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 159214389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).