1,2-dibromo-10-octylphenothiazine

C20H23Br2NS — CID 135122295

IUPAC1,2-dibromo-10-octylphenothiazine
SMILESCCCCCCCCN1c2ccccc2Sc2ccc(Br)c(Br)c21
InChIInChI=1S/C20H23Br2NS/c1-2-3-4-5-6-9-14-23-16-10-7-8-11-17(16)24-18-13-12-15(21)19(22)20(18)23/h7-8,10-13H,2-6,9,14H2,1H3
InChIKeyMYHBXFKBRDIEPN-UHFFFAOYSA-N
MW469.29 g/mol
LogP8.17
Rot. Bonds7

About 1,2-dibromo-10-octylphenothiazine

1,2-dibromo-10-octylphenothiazine (PubChem CID 135122295) has the molecular formula C20H23Br2NS and a molecular weight of 469.29 g/mol. Its IUPAC name is 1,2-dibromo-10-octylphenothiazine.

Molecular Properties

Compound Name1,2-dibromo-10-octylphenothiazine
PubChem CID135122295
Molecular FormulaC20H23Br2NS
Molecular Weight469.29 g/mol
Exact Mass466.99
IUPAC Name1,2-dibromo-10-octylphenothiazine
SMILESCCCCCCCCN1c2ccccc2Sc2ccc(Br)c(Br)c21
InChIInChI=1S/C20H23Br2NS/c1-2-3-4-5-6-9-14-23-16-10-7-8-11-17(16)24-18-13-12-15(21)19(22)20(18)23/h7-8,10-13H,2-6,9,14H2,1H3
InChIKeyMYHBXFKBRDIEPN-UHFFFAOYSA-N
XLogP8.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.29
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-10-octylphenothiazine?
The IUPAC name of 1,2-dibromo-10-octylphenothiazine (CID 135122295) is 1,2-dibromo-10-octylphenothiazine.
What is the SMILES notation for 1,2-dibromo-10-octylphenothiazine?
The canonical SMILES for 1,2-dibromo-10-octylphenothiazine is CCCCCCCCN1c2ccccc2Sc2ccc(Br)c(Br)c21.
What is the InChIKey of 1,2-dibromo-10-octylphenothiazine?
The InChIKey is MYHBXFKBRDIEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2NS/c1-2-3-4-5-6-9-14-23-16-10-7-8-11-17(16)24-18-13-12-15(21)19(22)20(18)23/h7-8,10-13H,2-6,9,14H2,1H3.
What are the key properties of 1,2-dibromo-10-octylphenothiazine?
1,2-dibromo-10-octylphenothiazine has a molecular weight of 469.29 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-10-octylphenothiazine is sourced from PubChem (CID 135122295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).