2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide

C12H28F3N3O4S2 — CID 159742918

IUPAC2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide
SMILESCCCCC(CC)C[NH2+]CCN.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H24N2.C2H3F3NO4S2/c1-3-5-6-10(4-2)9-12-8-7-11;1-11(7,8)6-12(9,10)2(3,4)5/h10,12H,3-9,11H2,1-2H3;1H3/q;-1/p+1
InChIKeyNCRJYLBLWZWUAU-UHFFFAOYSA-O
MW399.50 g/mol
LogP0.89
Rot. Bonds10

About 2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide

2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide (PubChem CID 159742918) has the molecular formula C12H28F3N3O4S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide
PubChem CID159742918
Molecular FormulaC12H28F3N3O4S2
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide
SMILESCCCCC(CC)C[NH2+]CCN.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H24N2.C2H3F3NO4S2/c1-3-5-6-10(4-2)9-12-8-7-11;1-11(7,8)6-12(9,10)2(3,4)5/h10,12H,3-9,11H2,1-2H3;1H3/q;-1/p+1
InChIKeyNCRJYLBLWZWUAU-UHFFFAOYSA-O
XLogP0.89
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide (CID 159742918) is 2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide is CCCCC(CC)C[NH2+]CCN.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
The InChIKey is NCRJYLBLWZWUAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H24N2.C2H3F3NO4S2/c1-3-5-6-10(4-2)9-12-8-7-11;1-11(7,8)6-12(9,10)2(3,4)5/h10,12H,3-9,11H2,1-2H3;1H3/q;-1/p+1.
What are the key properties of 2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide?
2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide has a molecular weight of 399.50 g/mol, XLogP of 0.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl(2-ethylhexyl)azanium;methylsulfonyl(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 159742918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).