[4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate

C60H56F9N7O9S3 — CID 158947117

IUPAC[4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)Cn1c(OS(=O)(=O)C(F)(F)F)nc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H27F3N4O3S.C29H29N3O.C2F6O5S2/c1-20(2)17-36-26-23-15-9-10-16-24(23)33-27(25(26)34-28(36)39-40(37,38)29(30,31)32)35(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22;1-21(2)18-32-27(33)17-25-28(32)24-15-9-10-16-26(24)30-29(25)31(19-22-11-5-3-6-12-22)20-23-13-7-4-8-14-23;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-16,20H,17-19H2,1-2H3;3-16,21H,17-20H2,1-2H3;
InChIKeyJKYPBDQSCPUDKB-UHFFFAOYSA-N
MW1286.33 g/mol
LogP13.36
Rot. Bonds18

About [4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate

[4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 158947117) has the molecular formula C60H56F9N7O9S3 and a molecular weight of 1286.33 g/mol. Its IUPAC name is [4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID158947117
Molecular FormulaC60H56F9N7O9S3
Molecular Weight1286.33 g/mol
Exact Mass1285.32
IUPAC Name[4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)Cn1c(OS(=O)(=O)C(F)(F)F)nc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H27F3N4O3S.C29H29N3O.C2F6O5S2/c1-20(2)17-36-26-23-15-9-10-16-24(23)33-27(25(26)34-28(36)39-40(37,38)29(30,31)32)35(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22;1-21(2)18-32-27(33)17-25-28(32)24-15-9-10-16-26(24)30-29(25)31(19-22-11-5-3-6-12-22)20-23-13-7-4-8-14-23;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-16,20H,17-19H2,1-2H3;3-16,21H,17-20H2,1-2H3;
InChIKeyJKYPBDQSCPUDKB-UHFFFAOYSA-N
XLogP13.36
TPSA191.27 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.33
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of [4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 158947117) is [4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for [4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for [4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate is CC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)Cn1c(OS(=O)(=O)C(F)(F)F)nc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is JKYPBDQSCPUDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3S.C29H29N3O.C2F6O5S2/c1-20(2)17-36-26-23-15-9-10-16-24(23)33-27(25(26)34-28(36)39-40(37,38)29(30,31)32)35(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22;1-21(2)18-32-27(33)17-25-28(32)24-15-9-10-16-26(24)30-29(25)31(19-22-11-5-3-6-12-22)20-23-13-7-4-8-14-23;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-16,20H,17-19H2,1-2H3;3-16,21H,17-20H2,1-2H3;.
What are the key properties of [4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate?
[4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 1286.33 g/mol, XLogP of 13.36, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dibenzylamino)-1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl] trifluoromethanesulfonate;4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 158947117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).