7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride

C22H28ClN3O2 — CID 24881477

IUPAC7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride
SMILESCCCN(CCC)c1ccc2nc3ccc(=[N+]4CCOCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C22H28N3O2.ClH/c1-3-9-24(10-4-2)17-5-7-19-21(15-17)27-22-16-18(6-8-20(22)23-19)25-11-13-26-14-12-25;/h5-8,15-16H,3-4,9-14H2,1-2H3;1H/q+1;/p-1
InChIKeyRUOGGDLGLXCWJJ-UHFFFAOYSA-M
MW401.94 g/mol
LogP0.37
Rot. Bonds5

About 7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride

7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride (PubChem CID 24881477) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride.

Molecular Properties

Compound Name7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride
PubChem CID24881477
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride
SMILESCCCN(CCC)c1ccc2nc3ccc(=[N+]4CCOCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C22H28N3O2.ClH/c1-3-9-24(10-4-2)17-5-7-19-21(15-17)27-22-16-18(6-8-20(22)23-19)25-11-13-26-14-12-25;/h5-8,15-16H,3-4,9-14H2,1-2H3;1H/q+1;/p-1
InChIKeyRUOGGDLGLXCWJJ-UHFFFAOYSA-M
XLogP0.37
TPSA41.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 50.37
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 7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride?
The IUPAC name of 7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride (CID 24881477) is 7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride.
What is the SMILES notation for 7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride?
The canonical SMILES for 7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride is CCCN(CCC)c1ccc2nc3ccc(=[N+]4CCOCC4)cc-3oc2c1.[Cl-].
What is the InChIKey of 7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride?
The InChIKey is RUOGGDLGLXCWJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N3O2.ClH/c1-3-9-24(10-4-2)17-5-7-19-21(15-17)27-22-16-18(6-8-20(22)23-19)25-11-13-26-14-12-25;/h5-8,15-16H,3-4,9-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride?
7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride has a molecular weight of 401.94 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride is sourced from PubChem (CID 24881477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).