1-bromo-10-dodecylphenothiazine

C24H32BrNS — CID 175144859

IUPAC1-bromo-10-dodecylphenothiazine
SMILESCCCCCCCCCCCCN1c2ccccc2Sc2cccc(Br)c21
InChIInChI=1S/C24H32BrNS/c1-2-3-4-5-6-7-8-9-10-13-19-26-21-16-11-12-17-22(21)27-23-18-14-15-20(25)24(23)26/h11-12,14-18H,2-10,13,19H2,1H3
InChIKeyBSZKWPBORXRAAV-UHFFFAOYSA-N
MW446.50 g/mol
LogP8.97
Rot. Bonds11

About 1-bromo-10-dodecylphenothiazine

1-bromo-10-dodecylphenothiazine (PubChem CID 175144859) has the molecular formula C24H32BrNS and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-bromo-10-dodecylphenothiazine.

Molecular Properties

Compound Name1-bromo-10-dodecylphenothiazine
PubChem CID175144859
Molecular FormulaC24H32BrNS
Molecular Weight446.50 g/mol
Exact Mass445.14
IUPAC Name1-bromo-10-dodecylphenothiazine
SMILESCCCCCCCCCCCCN1c2ccccc2Sc2cccc(Br)c21
InChIInChI=1S/C24H32BrNS/c1-2-3-4-5-6-7-8-9-10-13-19-26-21-16-11-12-17-22(21)27-23-18-14-15-20(25)24(23)26/h11-12,14-18H,2-10,13,19H2,1H3
InChIKeyBSZKWPBORXRAAV-UHFFFAOYSA-N
XLogP8.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 58.97
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-bromo-10-dodecylphenothiazine?
The IUPAC name of 1-bromo-10-dodecylphenothiazine (CID 175144859) is 1-bromo-10-dodecylphenothiazine.
What is the SMILES notation for 1-bromo-10-dodecylphenothiazine?
The canonical SMILES for 1-bromo-10-dodecylphenothiazine is CCCCCCCCCCCCN1c2ccccc2Sc2cccc(Br)c21.
What is the InChIKey of 1-bromo-10-dodecylphenothiazine?
The InChIKey is BSZKWPBORXRAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrNS/c1-2-3-4-5-6-7-8-9-10-13-19-26-21-16-11-12-17-22(21)27-23-18-14-15-20(25)24(23)26/h11-12,14-18H,2-10,13,19H2,1H3.
What are the key properties of 1-bromo-10-dodecylphenothiazine?
1-bromo-10-dodecylphenothiazine has a molecular weight of 446.50 g/mol, XLogP of 8.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-10-dodecylphenothiazine is sourced from PubChem (CID 175144859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).