4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine

C48H58F2N6O2S2+2 — CID 89077317

IUPAC4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine
SMILESCC(C)c1cc(N2CCCCCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12.Cc1cc(=[N+]2CCC(F)(F)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2
InChIInChI=1S/C25H32N3OS.C23H26F2N3OS/c1-18(2)21-15-20(27-9-5-3-4-6-10-27)17-24-25(21)26-22-8-7-19(16-23(22)30-24)28-11-13-29-14-12-28;1-15-11-17(27-5-3-23(24,25)4-6-27)13-19-21(15)26-22-16(2)12-18(14-20(22)30-19)28-7-9-29-10-8-28/h7-8,15-18H,3-6,9-14H2,1-2H3;11-14H,3-10H2,1-2H3/q2*+1
InChIKeySNDRAJXQYWRIOP-UHFFFAOYSA-N
MW853.16 g/mol
LogP8.76
Rot. Bonds3

About 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine

4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine (PubChem CID 89077317) has the molecular formula C48H58F2N6O2S2+2 and a molecular weight of 853.16 g/mol. Its IUPAC name is 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine.

Molecular Properties

Compound Name4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine
PubChem CID89077317
Molecular FormulaC48H58F2N6O2S2+2
Molecular Weight853.16 g/mol
Exact Mass852.40
IUPAC Name4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine
SMILESCC(C)c1cc(N2CCCCCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12.Cc1cc(=[N+]2CCC(F)(F)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2
InChIInChI=1S/C25H32N3OS.C23H26F2N3OS/c1-18(2)21-15-20(27-9-5-3-4-6-10-27)17-24-25(21)26-22-8-7-19(16-23(22)30-24)28-11-13-29-14-12-28;1-15-11-17(27-5-3-23(24,25)4-6-27)13-19-21(15)26-22-16(2)12-18(14-20(22)30-19)28-7-9-29-10-8-28/h7-8,15-18H,3-6,9-14H2,1-2H3;11-14H,3-10H2,1-2H3/q2*+1
InChIKeySNDRAJXQYWRIOP-UHFFFAOYSA-N
XLogP8.76
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.16
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine 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 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine?
The IUPAC name of 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine (CID 89077317) is 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine.
What is the SMILES notation for 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine?
The canonical SMILES for 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine is CC(C)c1cc(N2CCCCCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12.Cc1cc(=[N+]2CCC(F)(F)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.
What is the InChIKey of 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine?
The InChIKey is SNDRAJXQYWRIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N3OS.C23H26F2N3OS/c1-18(2)21-15-20(27-9-5-3-4-6-10-27)17-24-25(21)26-22-8-7-19(16-23(22)30-24)28-11-13-29-14-12-28;1-15-11-17(27-5-3-23(24,25)4-6-27)13-19-21(15)26-22-16(2)12-18(14-20(22)30-19)28-7-9-29-10-8-28/h7-8,15-18H,3-6,9-14H2,1-2H3;11-14H,3-10H2,1-2H3/q2*+1.
What are the key properties of 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine?
4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine has a molecular weight of 853.16 g/mol, XLogP of 8.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium;4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine is sourced from PubChem (CID 89077317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).