N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride

C20H24ClN3OS — CID 24882279

IUPACN,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride
SMILESCCN(CC)c1ccc2nc3ccc(=[N+]4CCSCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C20H24N3OS.ClH/c1-3-22(4-2)15-5-7-17-19(13-15)24-20-14-16(6-8-18(20)21-17)23-9-11-25-12-10-23;/h5-8,13-14H,3-4,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyDMOXWILGRMAMAN-UHFFFAOYSA-M
MW389.95 g/mol
LogP0.30
Rot. Bonds3

About N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride

N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride (PubChem CID 24882279) has the molecular formula C20H24ClN3OS and a molecular weight of 389.95 g/mol. Its IUPAC name is N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride.

Molecular Properties

Compound NameN,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride
PubChem CID24882279
Molecular FormulaC20H24ClN3OS
Molecular Weight389.95 g/mol
Exact Mass389.13
IUPAC NameN,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride
SMILESCCN(CC)c1ccc2nc3ccc(=[N+]4CCSCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C20H24N3OS.ClH/c1-3-22(4-2)15-5-7-17-19(13-15)24-20-14-16(6-8-18(20)21-17)23-9-11-25-12-10-23;/h5-8,13-14H,3-4,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyDMOXWILGRMAMAN-UHFFFAOYSA-M
XLogP0.30
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 50.30
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 N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride?
The IUPAC name of N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride (CID 24882279) is N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride.
What is the SMILES notation for N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride?
The canonical SMILES for N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride is CCN(CC)c1ccc2nc3ccc(=[N+]4CCSCC4)cc-3oc2c1.[Cl-].
What is the InChIKey of N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride?
The InChIKey is DMOXWILGRMAMAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N3OS.ClH/c1-3-22(4-2)15-5-7-17-19(13-15)24-20-14-16(6-8-18(20)21-17)23-9-11-25-12-10-23;/h5-8,13-14H,3-4,9-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride?
N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride has a molecular weight of 389.95 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride is sourced from PubChem (CID 24882279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).