13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane

C137H419Cl2F3N4O3S — CID 158039487

IUPAC13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(Cl)cc21.CN1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1
InChIInChI=1S/C22H23ClN2.C21H20ClF3N2O3S.94CH4/c1-3-15-13-17-5-4-10-24-22(17)21(16-8-11-25(2)12-9-16)19-7-6-18(23)14-20(15)19;1-27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(30-31(28,29)21(23,24)25)11-14-3-2-8-26-20(14)19;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-7,10,13-14,16,21H,1,8-9,11-12H2,2H3;2-5,8,11-13,19H,6-7,9-10H2,1H3;94*1H4
InChIKeyFIEFQKPVUDJBIC-UHFFFAOYSA-N
MW2331.85 g/mol
LogP69.93
Rot. Bonds5

About 13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane

13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane (PubChem CID 158039487) has the molecular formula C137H419Cl2F3N4O3S and a molecular weight of 2331.85 g/mol. Its IUPAC name is 13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane.

Molecular Properties

Compound Name13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane
PubChem CID158039487
Molecular FormulaC137H419Cl2F3N4O3S
Molecular Weight2331.85 g/mol
Exact Mass2329.18
IUPAC Name13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(Cl)cc21.CN1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1
InChIInChI=1S/C22H23ClN2.C21H20ClF3N2O3S.94CH4/c1-3-15-13-17-5-4-10-24-22(17)21(16-8-11-25(2)12-9-16)19-7-6-18(23)14-20(15)19;1-27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(30-31(28,29)21(23,24)25)11-14-3-2-8-26-20(14)19;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-7,10,13-14,16,21H,1,8-9,11-12H2,2H3;2-5,8,11-13,19H,6-7,9-10H2,1H3;94*1H4
InChIKeyFIEFQKPVUDJBIC-UHFFFAOYSA-N
XLogP69.93
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002331.85
LogP ≤ 569.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane?
The IUPAC name of 13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane (CID 158039487) is 13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane.
What is the SMILES notation for 13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane?
The canonical SMILES for 13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(Cl)cc21.CN1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1.
What is the InChIKey of 13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane?
The InChIKey is FIEFQKPVUDJBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2.C21H20ClF3N2O3S.94CH4/c1-3-15-13-17-5-4-10-24-22(17)21(16-8-11-25(2)12-9-16)19-7-6-18(23)14-20(15)19;1-27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(30-31(28,29)21(23,24)25)11-14-3-2-8-26-20(14)19;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-7,10,13-14,16,21H,1,8-9,11-12H2,2H3;2-5,8,11-13,19H,6-7,9-10H2,1H3;94*1H4.
What are the key properties of 13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane?
13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane has a molecular weight of 2331.85 g/mol, XLogP of 69.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-10-ethenyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate;methane is sourced from PubChem (CID 158039487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).