1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate

C19H40N2O3S — CID 71384365

IUPAC1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate
SMILESCCCCCCCCCCCC[N+]12CCN(CC1)CC2.CS(=O)(=O)[O-]
InChIInChI=1S/C18H37N2.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-19(13-17-20)14-18-20;1-5(2,3)4/h2-18H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHHJFNWMJFRSAKZ-UHFFFAOYSA-M
MW376.61 g/mol
LogP3.21
Rot. Bonds11

About 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate

1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate (PubChem CID 71384365) has the molecular formula C19H40N2O3S and a molecular weight of 376.61 g/mol. Its IUPAC name is 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate.

Molecular Properties

Compound Name1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate
PubChem CID71384365
Molecular FormulaC19H40N2O3S
Molecular Weight376.61 g/mol
Exact Mass376.28
IUPAC Name1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate
SMILESCCCCCCCCCCCC[N+]12CCN(CC1)CC2.CS(=O)(=O)[O-]
InChIInChI=1S/C18H37N2.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-19(13-17-20)14-18-20;1-5(2,3)4/h2-18H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHHJFNWMJFRSAKZ-UHFFFAOYSA-M
XLogP3.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.61
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate?
The IUPAC name of 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate (CID 71384365) is 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate.
What is the SMILES notation for 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate?
The canonical SMILES for 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate is CCCCCCCCCCCC[N+]12CCN(CC1)CC2.CS(=O)(=O)[O-].
What is the InChIKey of 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate?
The InChIKey is HHJFNWMJFRSAKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H37N2.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-19(13-17-20)14-18-20;1-5(2,3)4/h2-18H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate?
1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate has a molecular weight of 376.61 g/mol, XLogP of 3.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;methanesulfonate is sourced from PubChem (CID 71384365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).