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

C22H28ClN3OS — CID 24881479

IUPACN,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride
SMILESCCCN(CCC)c1ccc2nc3ccc(=[N+]4CCSCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C22H28N3OS.ClH/c1-3-9-24(10-4-2)17-5-7-19-21(15-17)26-22-16-18(6-8-20(22)23-19)25-11-13-27-14-12-25;/h5-8,15-16H,3-4,9-14H2,1-2H3;1H/q+1;/p-1
InChIKeyHVEWQUCLXMDJOB-UHFFFAOYSA-M
MW418.01 g/mol
LogP1.08
Rot. Bonds5

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

N,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride (PubChem CID 24881479) has the molecular formula C22H28ClN3OS and a molecular weight of 418.01 g/mol. Its IUPAC name is N,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride.

Molecular Properties

Compound NameN,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride
PubChem CID24881479
Molecular FormulaC22H28ClN3OS
Molecular Weight418.01 g/mol
Exact Mass417.16
IUPAC NameN,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride
SMILESCCCN(CCC)c1ccc2nc3ccc(=[N+]4CCSCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C22H28N3OS.ClH/c1-3-9-24(10-4-2)17-5-7-19-21(15-17)26-22-16-18(6-8-20(22)23-19)25-11-13-27-14-12-25;/h5-8,15-16H,3-4,9-14H2,1-2H3;1H/q+1;/p-1
InChIKeyHVEWQUCLXMDJOB-UHFFFAOYSA-M
XLogP1.08
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.01
LogP ≤ 51.08
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-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride?
The IUPAC name of N,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride (CID 24881479) is N,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride.
What is the SMILES notation for N,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride?
The canonical SMILES for N,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride is CCCN(CCC)c1ccc2nc3ccc(=[N+]4CCSCC4)cc-3oc2c1.[Cl-].
What is the InChIKey of N,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride?
The InChIKey is HVEWQUCLXMDJOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N3OS.ClH/c1-3-9-24(10-4-2)17-5-7-19-21(15-17)26-22-16-18(6-8-20(22)23-19)25-11-13-27-14-12-25;/h5-8,15-16H,3-4,9-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride?
N,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride has a molecular weight of 418.01 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropyl-7-thiomorpholin-4-ium-4-ylidenephenoxazin-3-amine chloride is sourced from PubChem (CID 24881479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).