1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid)

C22H32N2O6S2 — CID 22313334

IUPAC1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC1CC2CCN(CC2)C1
InChIInChI=1S/C8H16N2.2C7H8O3S/c9-8-5-7-1-3-10(6-8)4-2-7;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,1-6,9H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyWOVRTYYYRIRFPW-UHFFFAOYSA-N
MW484.64 g/mol
LogP2.91
Rot. Bonds2

About 1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid)

1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid) (PubChem CID 22313334) has the molecular formula C22H32N2O6S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid)
PubChem CID22313334
Molecular FormulaC22H32N2O6S2
Molecular Weight484.64 g/mol
Exact Mass484.17
IUPAC Name1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC1CC2CCN(CC2)C1
InChIInChI=1S/C8H16N2.2C7H8O3S/c9-8-5-7-1-3-10(6-8)4-2-7;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,1-6,9H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyWOVRTYYYRIRFPW-UHFFFAOYSA-N
XLogP2.91
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine
CID 171338090
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

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of 1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid) (CID 22313334) is 1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for 1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for 1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid) is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC1CC2CCN(CC2)C1.
What is the InChIKey of 1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid)?
The InChIKey is WOVRTYYYRIRFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.2C7H8O3S/c9-8-5-7-1-3-10(6-8)4-2-7;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,1-6,9H2;2*2-5H,1H3,(H,8,9,10).
What are the key properties of 1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid)?
1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid) has a molecular weight of 484.64 g/mol, XLogP of 2.91, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 22313334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).