1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)

C20H28N2O6S2 — CID 131887991

IUPAC1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
SMILESC1CN2CCN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H8O3S.C6H12N2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-5-3-7(1)4-6-8/h2*2-5H,1H3,(H,8,9,10);1-6H2
InChIKeyNUKKGWZEIYATPX-UHFFFAOYSA-N
MW456.59 g/mol
LogP2.10
Rot. Bonds2

About 1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)

1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid) (PubChem CID 131887991) has the molecular formula C20H28N2O6S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
PubChem CID131887991
Molecular FormulaC20H28N2O6S2
Molecular Weight456.59 g/mol
Exact Mass456.14
IUPAC Name1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
SMILESC1CN2CCN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H8O3S.C6H12N2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-5-3-7(1)4-6-8/h2*2-5H,1H3,(H,8,9,10);1-6H2
InChIKeyNUKKGWZEIYATPX-UHFFFAOYSA-N
XLogP2.10
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
sodium;4-methylbenzenesulfonic acid;azide
CID 172780607

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid) (CID 131887991) is 1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid) is C1CN2CCN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)?
The InChIKey is NUKKGWZEIYATPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O3S.C6H12N2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-5-3-7(1)4-6-8/h2*2-5H,1H3,(H,8,9,10);1-6H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)?
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid) has a molecular weight of 456.59 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 131887991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).