4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium

C22H26N3OS2+ — CID 70675739

IUPAC4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium
SMILESCc1cc(=[N+]2CCOCC2)cc2sc3cc(N4CCSCC4)cc(C)c3nc1-2
InChIInChI=1S/C22H26N3OS2/c1-15-11-17(24-3-7-26-8-4-24)13-19-21(15)23-22-16(2)12-18(14-20(22)28-19)25-5-9-27-10-6-25/h11-14H,3-10H2,1-2H3/q+1
InChIKeyUHOZTDZEHQIXSI-UHFFFAOYSA-N
MW412.60 g/mol
LogP3.37
Rot. Bonds1

About 4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium

4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium (PubChem CID 70675739) has the molecular formula C22H26N3OS2+ and a molecular weight of 412.60 g/mol. Its IUPAC name is 4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium.

Molecular Properties

Compound Name4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium
PubChem CID70675739
Molecular FormulaC22H26N3OS2+
Molecular Weight412.60 g/mol
Exact Mass412.15
IUPAC Name4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium
SMILESCc1cc(=[N+]2CCOCC2)cc2sc3cc(N4CCSCC4)cc(C)c3nc1-2
InChIInChI=1S/C22H26N3OS2/c1-15-11-17(24-3-7-26-8-4-24)13-19-21(15)23-22-16(2)12-18(14-20(22)28-19)25-5-9-27-10-6-25/h11-14H,3-10H2,1-2H3/q+1
InChIKeyUHOZTDZEHQIXSI-UHFFFAOYSA-N
XLogP3.37
TPSA28.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium?
The IUPAC name of 4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium (CID 70675739) is 4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium.
What is the SMILES notation for 4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium?
The canonical SMILES for 4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium is Cc1cc(=[N+]2CCOCC2)cc2sc3cc(N4CCSCC4)cc(C)c3nc1-2.
What is the InChIKey of 4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium?
The InChIKey is UHOZTDZEHQIXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N3OS2/c1-15-11-17(24-3-7-26-8-4-24)13-19-21(15)23-22-16(2)12-18(14-20(22)28-19)25-5-9-27-10-6-25/h11-14H,3-10H2,1-2H3/q+1.
What are the key properties of 4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium?
4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium has a molecular weight of 412.60 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium is sourced from PubChem (CID 70675739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).