5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate

C18H15F3N2O3S — CID 10786910

IUPAC5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H15N2.CHF3O3S/c1-18-15-10-6-4-8-13(15)17-16(18)11-12-7-3-5-9-14(12)19(17)2;2-1(3,4)8(5,6)7/h3-11H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyAGQPXIJLDDWWCU-UHFFFAOYSA-M
MW396.39 g/mol
LogP3.36
Rot. Bonds

About 5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate

5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (PubChem CID 10786910) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
PubChem CID10786910
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H15N2.CHF3O3S/c1-18-15-10-6-4-8-13(15)17-16(18)11-12-7-3-5-9-14(12)19(17)2;2-1(3,4)8(5,6)7/h3-11H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyAGQPXIJLDDWWCU-UHFFFAOYSA-M
XLogP3.36
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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 5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (CID 10786910) is 5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is Cn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The InChIKey is AGQPXIJLDDWWCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N2.CHF3O3S/c1-18-15-10-6-4-8-13(15)17-16(18)11-12-7-3-5-9-14(12)19(17)2;2-1(3,4)8(5,6)7/h3-11H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate has a molecular weight of 396.39 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 10786910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).