dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium

C18H20N3OS+ — CID 24882278

IUPACdimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium
SMILESC[N+](C)=c1ccc2nc3ccc(N4CCSCC4)cc3oc-2c1
InChIInChI=1S/C18H20N3OS/c1-20(2)13-3-5-15-17(11-13)22-18-12-14(4-6-16(18)19-15)21-7-9-23-10-8-21/h3-6,11-12H,7-10H2,1-2H3/q+1
InChIKeyMLGGRZOIZLJNSZ-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.52
Rot. Bonds1

About dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium

dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium (PubChem CID 24882278) has the molecular formula C18H20N3OS+ and a molecular weight of 326.45 g/mol. Its IUPAC name is dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium.

Molecular Properties

Compound Namedimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium
PubChem CID24882278
Molecular FormulaC18H20N3OS+
Molecular Weight326.45 g/mol
Exact Mass326.13
IUPAC Namedimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium
SMILESC[N+](C)=c1ccc2nc3ccc(N4CCSCC4)cc3oc-2c1
InChIInChI=1S/C18H20N3OS/c1-20(2)13-3-5-15-17(11-13)22-18-12-14(4-6-16(18)19-15)21-7-9-23-10-8-21/h3-6,11-12H,7-10H2,1-2H3/q+1
InChIKeyMLGGRZOIZLJNSZ-UHFFFAOYSA-N
XLogP2.52
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium?
The IUPAC name of dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium (CID 24882278) is dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium.
What is the SMILES notation for dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium?
The canonical SMILES for dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium is C[N+](C)=c1ccc2nc3ccc(N4CCSCC4)cc3oc-2c1.
What is the InChIKey of dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium?
The InChIKey is MLGGRZOIZLJNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3OS/c1-20(2)13-3-5-15-17(11-13)22-18-12-14(4-6-16(18)19-15)21-7-9-23-10-8-21/h3-6,11-12H,7-10H2,1-2H3/q+1.
What are the key properties of dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium?
dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium has a molecular weight of 326.45 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium is sourced from PubChem (CID 24882278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).