2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate

C12H16F3N3O3S — CID 90772269

IUPAC2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate
SMILESCCCN(C)c1ccc([N+]#N)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H16N3.CHF3O3S/c1-4-7-14(3)10-5-6-11(13-12)9(2)8-10;2-1(3,4)8(5,6)7/h5-6,8H,4,7H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyGKIMPUCJDRVHND-UHFFFAOYSA-M
MW339.34 g/mol
LogP3.38
Rot. Bonds3

About 2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate

2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate (PubChem CID 90772269) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate
PubChem CID90772269
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Name2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate
SMILESCCCN(C)c1ccc([N+]#N)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H16N3.CHF3O3S/c1-4-7-14(3)10-5-6-11(13-12)9(2)8-10;2-1(3,4)8(5,6)7/h5-6,8H,4,7H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyGKIMPUCJDRVHND-UHFFFAOYSA-M
XLogP3.38
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', '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 2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate?
The IUPAC name of 2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate (CID 90772269) is 2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate.
What is the SMILES notation for 2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate?
The canonical SMILES for 2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate is CCCN(C)c1ccc([N+]#N)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate?
The InChIKey is GKIMPUCJDRVHND-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N3.CHF3O3S/c1-4-7-14(3)10-5-6-11(13-12)9(2)8-10;2-1(3,4)8(5,6)7/h5-6,8H,4,7H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate?
2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate has a molecular weight of 339.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(propyl)amino]benzenediazonium;trifluoromethanesulfonate is sourced from PubChem (CID 90772269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).