methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate

C14H30F3NO3S — CID 11187183

IUPACmethyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate
SMILESCC(C)C[N+](C)(CC(C)C)CC(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H30N.CHF3O3S/c1-11(2)8-14(7,9-12(3)4)10-13(5)6;2-1(3,4)8(5,6)7/h11-13H,8-10H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyNVZMNWQGDZWQIK-UHFFFAOYSA-M
MW349.46 g/mol
LogP3.45
Rot. Bonds6

About methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate

methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate (PubChem CID 11187183) has the molecular formula C14H30F3NO3S and a molecular weight of 349.46 g/mol. Its IUPAC name is methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate
PubChem CID11187183
Molecular FormulaC14H30F3NO3S
Molecular Weight349.46 g/mol
Exact Mass349.19
IUPAC Namemethyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate
SMILESCC(C)C[N+](C)(CC(C)C)CC(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H30N.CHF3O3S/c1-11(2)8-14(7,9-12(3)4)10-13(5)6;2-1(3,4)8(5,6)7/h11-13H,8-10H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyNVZMNWQGDZWQIK-UHFFFAOYSA-M
XLogP3.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate?
The IUPAC name of methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate (CID 11187183) is methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate is CC(C)C[N+](C)(CC(C)C)CC(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate?
The InChIKey is NVZMNWQGDZWQIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.CHF3O3S/c1-11(2)8-14(7,9-12(3)4)10-13(5)6;2-1(3,4)8(5,6)7/h11-13H,8-10H2,1-7H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate?
methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate has a molecular weight of 349.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-tris(2-methylpropyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 11187183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).