2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate

C14H36N2O3S — CID 161284822

IUPAC2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate
SMILESC.CCN(CC)CC[N+](CC)(CC)CC.CS(=O)(=O)[O-]
InChIInChI=1S/C12H29N2.CH4O3S.CH4/c1-6-13(7-2)11-12-14(8-3,9-4)10-5;1-5(2,3)4;/h6-12H2,1-5H3;1H3,(H,2,3,4);1H4/q+1;;/p-1
InChIKeyYGXAHOANMPFGPT-UHFFFAOYSA-M
MW312.52 g/mol
LogP2.00
Rot. Bonds8

About 2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate

2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate (PubChem CID 161284822) has the molecular formula C14H36N2O3S and a molecular weight of 312.52 g/mol. Its IUPAC name is 2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate.

Molecular Properties

Compound Name2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate
PubChem CID161284822
Molecular FormulaC14H36N2O3S
Molecular Weight312.52 g/mol
Exact Mass312.24
IUPAC Name2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate
SMILESC.CCN(CC)CC[N+](CC)(CC)CC.CS(=O)(=O)[O-]
InChIInChI=1S/C12H29N2.CH4O3S.CH4/c1-6-13(7-2)11-12-14(8-3,9-4)10-5;1-5(2,3)4;/h6-12H2,1-5H3;1H3,(H,2,3,4);1H4/q+1;;/p-1
InChIKeyYGXAHOANMPFGPT-UHFFFAOYSA-M
XLogP2.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate?
The IUPAC name of 2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate (CID 161284822) is 2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate.
What is the SMILES notation for 2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate?
The canonical SMILES for 2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate is C.CCN(CC)CC[N+](CC)(CC)CC.CS(=O)(=O)[O-].
What is the InChIKey of 2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate?
The InChIKey is YGXAHOANMPFGPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H29N2.CH4O3S.CH4/c1-6-13(7-2)11-12-14(8-3,9-4)10-5;1-5(2,3)4;/h6-12H2,1-5H3;1H3,(H,2,3,4);1H4/q+1;;/p-1.
What are the key properties of 2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate?
2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate has a molecular weight of 312.52 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate is sourced from PubChem (CID 161284822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).