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

C20H19F3N2O3S — CID 10574333

IUPAC5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCCCn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H19N2.CHF3O3S/c1-3-12-21-17-11-7-5-9-15(17)19-18(21)13-14-8-4-6-10-16(14)20(19)2;2-1(3,4)8(5,6)7/h4-11,13H,3,12H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySMCYRAJSBDIMJZ-UHFFFAOYSA-M
MW424.44 g/mol
LogP4.23
Rot. Bonds2

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

5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (PubChem CID 10574333) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
PubChem CID10574333
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
SMILESCCCn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H19N2.CHF3O3S/c1-3-12-21-17-11-7-5-9-15(17)19-18(21)13-14-8-4-6-10-16(14)20(19)2;2-1(3,4)8(5,6)7/h4-11,13H,3,12H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySMCYRAJSBDIMJZ-UHFFFAOYSA-M
XLogP4.23
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.23
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-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate (CID 10574333) is 5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is CCCn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
The InChIKey is SMCYRAJSBDIMJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2.CHF3O3S/c1-3-12-21-17-11-7-5-9-15(17)19-18(21)13-14-8-4-6-10-16(14)20(19)2;2-1(3,4)8(5,6)7/h4-11,13H,3,12H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate?
5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate has a molecular weight of 424.44 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 10574333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).