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

C26H32F3IN4O3S2 — CID 86672734

IUPACN-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide iodide
SMILESCCc1cc(=[N+]2CCC(NS(=O)(=O)C(F)(F)F)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2.[I-]
InChIInChI=1S/C26H32F3N4O3S2.HI/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;1H/q+1;/p-1
InChIKeyLJWWUGLZIDBRMP-UHFFFAOYSA-M
MW696.60 g/mol
LogP0.74
Rot. Bonds5

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

N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide iodide (PubChem CID 86672734) has the molecular formula C26H32F3IN4O3S2 and a molecular weight of 696.60 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 iodide.

Molecular Properties

Compound NameN-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide iodide
PubChem CID86672734
Molecular FormulaC26H32F3IN4O3S2
Molecular Weight696.60 g/mol
Exact Mass696.09
IUPAC NameN-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide iodide
SMILESCCc1cc(=[N+]2CCC(NS(=O)(=O)C(F)(F)F)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2.[I-]
InChIInChI=1S/C26H32F3N4O3S2.HI/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;1H/q+1;/p-1
InChIKeyLJWWUGLZIDBRMP-UHFFFAOYSA-M
XLogP0.74
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.60
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 iodide?
The IUPAC name of N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide iodide (CID 86672734) is N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide iodide.
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 iodide?
The canonical SMILES for N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide iodide is CCc1cc(=[N+]2CCC(NS(=O)(=O)C(F)(F)F)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2.[I-].
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 iodide?
The InChIKey is LJWWUGLZIDBRMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32F3N4O3S2.HI/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;1H/q+1;/p-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 iodide?
N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]-1,1,1-trifluoromethanesulfonamide iodide has a molecular weight of 696.60 g/mol, XLogP of 0.74, 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 iodide is sourced from PubChem (CID 86672734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).