4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium

C25H32N3OS+ — CID 89077318

IUPAC4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium
SMILESCC(C)c1cc(N2CCCCCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12
InChIInChI=1S/C25H32N3OS/c1-18(2)21-15-20(27-9-5-3-4-6-10-27)17-24-25(21)26-22-8-7-19(16-23(22)30-24)28-11-13-29-14-12-28/h7-8,15-18H,3-6,9-14H2,1-2H3/q+1
InChIKeyAJSXEZLXJBEJCA-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.71
Rot. Bonds2

About 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium

4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium (PubChem CID 89077318) has the molecular formula C25H32N3OS+ and a molecular weight of 422.62 g/mol. Its IUPAC name is 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium.

Molecular Properties

Compound Name4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium
PubChem CID89077318
Molecular FormulaC25H32N3OS+
Molecular Weight422.62 g/mol
Exact Mass422.23
IUPAC Name4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium
SMILESCC(C)c1cc(N2CCCCCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12
InChIInChI=1S/C25H32N3OS/c1-18(2)21-15-20(27-9-5-3-4-6-10-27)17-24-25(21)26-22-8-7-19(16-23(22)30-24)28-11-13-29-14-12-28/h7-8,15-18H,3-6,9-14H2,1-2H3/q+1
InChIKeyAJSXEZLXJBEJCA-UHFFFAOYSA-N
XLogP4.71
TPSA28.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.71
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 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium?
The IUPAC name of 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium (CID 89077318) is 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium.
What is the SMILES notation for 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium?
The canonical SMILES for 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium is CC(C)c1cc(N2CCCCCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12.
What is the InChIKey of 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium?
The InChIKey is AJSXEZLXJBEJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N3OS/c1-18(2)21-15-20(27-9-5-3-4-6-10-27)17-24-25(21)26-22-8-7-19(16-23(22)30-24)28-11-13-29-14-12-28/h7-8,15-18H,3-6,9-14H2,1-2H3/q+1.
What are the key properties of 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium?
4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium has a molecular weight of 422.62 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium is sourced from PubChem (CID 89077318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).