N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide

C26H32F3N4O3S2+ — CID 86672735

IUPACN-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCc1cc(=[N+]2CCC(NS(=O)(=O)C(F)(F)F)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2
InChIInChI=1S/C26H32F3N4O3S2/c1-3-17-13-20(32-7-5-19(6-8-32)31-38(34,35)26(27,28)29)15-22-24(17)30-25-18(4-2)14-21(16-23(25)37-22)33-9-11-36-12-10-33/h13-16,19,31H,3-12H2,1-2H3/q+1
InChIKeyAUBJBDOTAQRBBT-UHFFFAOYSA-N
MW569.70 g/mol
LogP3.74
Rot. Bonds5

About N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide

N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 86672735) has the molecular formula C26H32F3N4O3S2+ and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID86672735
Molecular FormulaC26H32F3N4O3S2+
Molecular Weight569.70 g/mol
Exact Mass569.19
IUPAC NameN-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCc1cc(=[N+]2CCC(NS(=O)(=O)C(F)(F)F)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2
InChIInChI=1S/C26H32F3N4O3S2/c1-3-17-13-20(32-7-5-19(6-8-32)31-38(34,35)26(27,28)29)15-22-24(17)30-25-18(4-2)14-21(16-23(25)37-22)33-9-11-36-12-10-33/h13-16,19,31H,3-12H2,1-2H3/q+1
InChIKeyAUBJBDOTAQRBBT-UHFFFAOYSA-N
XLogP3.74
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide (CID 86672735) is N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide is CCc1cc(=[N+]2CCC(NS(=O)(=O)C(F)(F)F)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2.
What is the InChIKey of N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is AUBJBDOTAQRBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N4O3S2/c1-3-17-13-20(32-7-5-19(6-8-32)31-38(34,35)26(27,28)29)15-22-24(17)30-25-18(4-2)14-21(16-23(25)37-22)33-9-11-36-12-10-33/h13-16,19,31H,3-12H2,1-2H3/q+1.
What are the key properties of N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide?
N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 569.70 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 86672735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).