ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate

C10H22F3NO3S — CID 11300844

IUPACethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate
SMILESCC[N+](C)(C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H22N.CHF3O3S/c1-7-10(6,8(2)3)9(4)5;2-1(3,4)8(5,6)7/h8-9H,7H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyHJXBKLNSRLFQOU-UHFFFAOYSA-M
MW293.35 g/mol
LogP2.32
Rot. Bonds3

About ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate

ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate (PubChem CID 11300844) has the molecular formula C10H22F3NO3S and a molecular weight of 293.35 g/mol. Its IUPAC name is ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate
PubChem CID11300844
Molecular FormulaC10H22F3NO3S
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Nameethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate
SMILESCC[N+](C)(C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H22N.CHF3O3S/c1-7-10(6,8(2)3)9(4)5;2-1(3,4)8(5,6)7/h8-9H,7H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyHJXBKLNSRLFQOU-UHFFFAOYSA-M
XLogP2.32
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.32
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 ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate?
The IUPAC name of ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate (CID 11300844) is ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate?
The canonical SMILES for ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate is CC[N+](C)(C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate?
The InChIKey is HJXBKLNSRLFQOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22N.CHF3O3S/c1-7-10(6,8(2)3)9(4)5;2-1(3,4)8(5,6)7/h8-9H,7H2,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate?
ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate has a molecular weight of 293.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-di(propan-2-yl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 11300844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).