3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide

C15H19Br2N3S — CID 170996966

IUPAC3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide
SMILESBr.Br.[2H]C([2H])([2H])Nc1ccc2c(c1)Sc1cc(N(C([2H])([2H])[2H])C([2H])([2H])[2H])ccc1N2
InChIInChI=1S/C15H17N3S.2BrH/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;;/h4-9,16-17H,1-3H3;2*1H/i1D3,2D3,3D3;;
InChIKeyXLAYZMZNKUSTSD-VIVYLVLJSA-N
MW442.27 g/mol
LogP5.16
Rot. Bonds5

About 3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide

3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide (PubChem CID 170996966) has the molecular formula C15H19Br2N3S and a molecular weight of 442.27 g/mol. Its IUPAC name is 3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide.

Molecular Properties

Compound Name3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide
PubChem CID170996966
Molecular FormulaC15H19Br2N3S
Molecular Weight442.27 g/mol
Exact Mass440.02
IUPAC Name3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide
SMILESBr.Br.[2H]C([2H])([2H])Nc1ccc2c(c1)Sc1cc(N(C([2H])([2H])[2H])C([2H])([2H])[2H])ccc1N2
InChIInChI=1S/C15H17N3S.2BrH/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;;/h4-9,16-17H,1-3H3;2*1H/i1D3,2D3,3D3;;
InChIKeyXLAYZMZNKUSTSD-VIVYLVLJSA-N
XLogP5.16
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

3-N,3-N,7-N,7-N-tetrakis(trideuteriomethyl)-10H-phenothiazine-3,7-diamine
CID 170996970
3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide
CID 16747676
N-ethyl-10H-phenothiazin-3-amine
CID 163231038
3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine
CID 21441331
N,N-diethyl-10H-phenothiazin-3-amine
CID 68755312
3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide
CID 161338300
methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate
CID 171100441
N-(7-sulfanyl-10H-phenothiazin-3-yl)hydroxylamine
CID 169193149
1-[3,7-bis(dimethylamino)-10H-phenothiazin-1-yl]ethanone
CID 154159109
N,N-dibutyl-10H-phenothiazin-3-amine
CID 68756798
3,7-dichloro-10H-phenothiazine;hydrochloride
CID 135325177
ethane;N-methyl-2,3-dihydro-1,3-benzothiazol-6-amine
CID 143142470

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide?
The IUPAC name of 3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide (CID 170996966) is 3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide.
What is the SMILES notation for 3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide?
The canonical SMILES for 3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide is Br.Br.[2H]C([2H])([2H])Nc1ccc2c(c1)Sc1cc(N(C([2H])([2H])[2H])C([2H])([2H])[2H])ccc1N2.
What is the InChIKey of 3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide?
The InChIKey is XLAYZMZNKUSTSD-VIVYLVLJSA-N. The full InChI is InChI=1S/C15H17N3S.2BrH/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;;/h4-9,16-17H,1-3H3;2*1H/i1D3,2D3,3D3;;.
What are the key properties of 3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide?
3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide has a molecular weight of 442.27 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide is sourced from PubChem (CID 170996966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).