ethyl-di(propan-2-yl)azanium;methanesulfonate

C9H23NO3S — CID 87771316

IUPACethyl-di(propan-2-yl)azanium;methanesulfonate
SMILESCC[NH+](C(C)C)C(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C8H19N.CH4O3S/c1-6-9(7(2)3)8(4)5;1-5(2,3)4/h7-8H,6H2,1-5H3;1H3,(H,2,3,4)
InChIKeyOSPCEJOFBRYKFX-UHFFFAOYSA-N
MW225.35 g/mol
LogP-0.13
Rot. Bonds3

About ethyl-di(propan-2-yl)azanium;methanesulfonate

ethyl-di(propan-2-yl)azanium;methanesulfonate (PubChem CID 87771316) has the molecular formula C9H23NO3S and a molecular weight of 225.35 g/mol. Its IUPAC name is ethyl-di(propan-2-yl)azanium;methanesulfonate.

Molecular Properties

Compound Nameethyl-di(propan-2-yl)azanium;methanesulfonate
PubChem CID87771316
Molecular FormulaC9H23NO3S
Molecular Weight225.35 g/mol
Exact Mass225.14
IUPAC Nameethyl-di(propan-2-yl)azanium;methanesulfonate
SMILESCC[NH+](C(C)C)C(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C8H19N.CH4O3S/c1-6-9(7(2)3)8(4)5;1-5(2,3)4/h7-8H,6H2,1-5H3;1H3,(H,2,3,4)
InChIKeyOSPCEJOFBRYKFX-UHFFFAOYSA-N
XLogP-0.13
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-di(propan-2-yl)azanium;methanesulfonate?
The IUPAC name of ethyl-di(propan-2-yl)azanium;methanesulfonate (CID 87771316) is ethyl-di(propan-2-yl)azanium;methanesulfonate.
What is the SMILES notation for ethyl-di(propan-2-yl)azanium;methanesulfonate?
The canonical SMILES for ethyl-di(propan-2-yl)azanium;methanesulfonate is CC[NH+](C(C)C)C(C)C.CS(=O)(=O)[O-].
What is the InChIKey of ethyl-di(propan-2-yl)azanium;methanesulfonate?
The InChIKey is OSPCEJOFBRYKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.CH4O3S/c1-6-9(7(2)3)8(4)5;1-5(2,3)4/h7-8H,6H2,1-5H3;1H3,(H,2,3,4).
What are the key properties of ethyl-di(propan-2-yl)azanium;methanesulfonate?
ethyl-di(propan-2-yl)azanium;methanesulfonate has a molecular weight of 225.35 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-di(propan-2-yl)azanium;methanesulfonate is sourced from PubChem (CID 87771316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).