3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride

C20H22ClN3O3 — CID 24881271

IUPAC3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride
SMILES[Cl-].c1cc2nc3ccc(=[N+]4CCOCC4)cc-3oc2cc1N1CCOCC1
InChIInChI=1S/C20H22N3O3.ClH/c1-3-17-19(13-15(1)22-5-9-24-10-6-22)26-20-14-16(2-4-18(20)21-17)23-7-11-25-12-8-23;/h1-4,13-14H,5-12H2;1H/q+1;/p-1
InChIKeyZMKIWBPCBZEWCH-UHFFFAOYSA-M
MW387.87 g/mol
LogP-1.42
Rot. Bonds1

About 3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride

3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride (PubChem CID 24881271) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride.

Molecular Properties

Compound Name3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride
PubChem CID24881271
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride
SMILES[Cl-].c1cc2nc3ccc(=[N+]4CCOCC4)cc-3oc2cc1N1CCOCC1
InChIInChI=1S/C20H22N3O3.ClH/c1-3-17-19(13-15(1)22-5-9-24-10-6-22)26-20-14-16(2-4-18(20)21-17)23-7-11-25-12-8-23;/h1-4,13-14H,5-12H2;1H/q+1;/p-1
InChIKeyZMKIWBPCBZEWCH-UHFFFAOYSA-M
XLogP-1.42
TPSA50.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 5-1.42
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 3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride?
The IUPAC name of 3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride (CID 24881271) is 3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride.
What is the SMILES notation for 3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride?
The canonical SMILES for 3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride is [Cl-].c1cc2nc3ccc(=[N+]4CCOCC4)cc-3oc2cc1N1CCOCC1.
What is the InChIKey of 3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride?
The InChIKey is ZMKIWBPCBZEWCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N3O3.ClH/c1-3-17-19(13-15(1)22-5-9-24-10-6-22)26-20-14-16(2-4-18(20)21-17)23-7-11-25-12-8-23;/h1-4,13-14H,5-12H2;1H/q+1;/p-1.
What are the key properties of 3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride?
3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride has a molecular weight of 387.87 g/mol, XLogP of -1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylphenoxazine chloride is sourced from PubChem (CID 24881271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).