3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride

C17H18Br2ClFN2S — CID 162671866

IUPAC3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCN1c2ccc(Br)cc2Sc2cc(Br)cc(F)c21.Cl
InChIInChI=1S/C17H17Br2FN2S.ClH/c1-21(2)6-3-7-22-14-5-4-11(18)9-15(14)23-16-10-12(19)8-13(20)17(16)22;/h4-5,8-10H,3,6-7H2,1-2H3;1H
InChIKeyCQHDMDYACQIYIO-UHFFFAOYSA-N
MW496.67 g/mol
LogP6.33
Rot. Bonds4

About 3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride

3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 162671866) has the molecular formula C17H18Br2ClFN2S and a molecular weight of 496.67 g/mol. Its IUPAC name is 3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID162671866
Molecular FormulaC17H18Br2ClFN2S
Molecular Weight496.67 g/mol
Exact Mass493.92
IUPAC Name3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCN1c2ccc(Br)cc2Sc2cc(Br)cc(F)c21.Cl
InChIInChI=1S/C17H17Br2FN2S.ClH/c1-21(2)6-3-7-22-14-5-4-11(18)9-15(14)23-16-10-12(19)8-13(20)17(16)22;/h4-5,8-10H,3,6-7H2,1-2H3;1H
InChIKeyCQHDMDYACQIYIO-UHFFFAOYSA-N
XLogP6.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride (CID 162671866) is 3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCN1c2ccc(Br)cc2Sc2cc(Br)cc(F)c21.Cl.
What is the InChIKey of 3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is CQHDMDYACQIYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2FN2S.ClH/c1-21(2)6-3-7-22-14-5-4-11(18)9-15(14)23-16-10-12(19)8-13(20)17(16)22;/h4-5,8-10H,3,6-7H2,1-2H3;1H.
What are the key properties of 3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 496.67 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dibromo-1-fluorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 162671866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).