tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide

C54H69I3N6S3 — CID 140572417

IUPACtris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide
SMILESCCCN(CCC)c1ccc2c(c1)Sc1ccccc1[NH2+]2.CCCN(CCC)c1ccc2c(c1)Sc1ccccc1[NH2+]2.CCCN(CCC)c1ccc2c(c1)Sc1ccccc1[NH2+]2.[I-].[I-].[I-]
InChIInChI=1S/3C18H22N2S.3HI/c3*1-3-11-20(12-4-2)14-9-10-16-18(13-14)21-17-8-6-5-7-15(17)19-16;;;/h3*5-10,13,19H,3-4,11-12H2,1-2H3;3*1H
InChIKeyZJSIJXJAXQHIJW-UHFFFAOYSA-N
MW1279.10 g/mol
LogP3.92
Rot. Bonds15

About tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide

tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide (PubChem CID 140572417) has the molecular formula C54H69I3N6S3 and a molecular weight of 1279.10 g/mol. Its IUPAC name is tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide.

Molecular Properties

Compound Nametris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide
PubChem CID140572417
Molecular FormulaC54H69I3N6S3
Molecular Weight1279.10 g/mol
Exact Mass1278.19
IUPAC Nametris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide
SMILESCCCN(CCC)c1ccc2c(c1)Sc1ccccc1[NH2+]2.CCCN(CCC)c1ccc2c(c1)Sc1ccccc1[NH2+]2.CCCN(CCC)c1ccc2c(c1)Sc1ccccc1[NH2+]2.[I-].[I-].[I-]
InChIInChI=1S/3C18H22N2S.3HI/c3*1-3-11-20(12-4-2)14-9-10-16-18(13-14)21-17-8-6-5-7-15(17)19-16;;;/h3*5-10,13,19H,3-4,11-12H2,1-2H3;3*1H
InChIKeyZJSIJXJAXQHIJW-UHFFFAOYSA-N
XLogP3.92
TPSA59.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001279.10
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Leucomethylene blue
CID 164695
10H-Phenothiazine-3,7-diamine, N3,N3,N7,N7-tetramethyl-, hydrochloride (1:2)
CID 70509067
Ammonium, hexamethylenebis(2-phenothiazin-10-ylethyl)dimethyl-, dibromide
CID 45999
Ammonium, hexamethylenebis(diethyl-(beta-(10-phenothiazinyl)ethyl)-, dibromide
CID 46303
N,N'-bis[3-[2-[4-(4-methylpiperazin-1-yl)butylamino]phenyl]sulfanylphenyl]pentane-1,5-diamine
CID 44317626
10-(3-Phenothiazin-10-ylpropyl)phenothiazine
CID 377566
1,4-Bis(phenothiazin-10-yl)benzene
CID 5247918
7,14-Dihydrotriphenodithiazine
CID 14872058
3,7-Bis(dimethylamino)-phenothiazinium chloride
CID 18332239
Leucomethylthioninium
CID 122173994
Phenothiazinium tetraiodide
CID 131740261
CID 73707352
CID 73707352

Frequently Asked Questions

What is the IUPAC name of tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide?
The IUPAC name of tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide (CID 140572417) is tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide.
What is the SMILES notation for tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide?
The canonical SMILES for tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide is CCCN(CCC)c1ccc2c(c1)Sc1ccccc1[NH2+]2.CCCN(CCC)c1ccc2c(c1)Sc1ccccc1[NH2+]2.CCCN(CCC)c1ccc2c(c1)Sc1ccccc1[NH2+]2.[I-].[I-].[I-].
What is the InChIKey of tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide?
The InChIKey is ZJSIJXJAXQHIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H22N2S.3HI/c3*1-3-11-20(12-4-2)14-9-10-16-18(13-14)21-17-8-6-5-7-15(17)19-16;;;/h3*5-10,13,19H,3-4,11-12H2,1-2H3;3*1H.
What are the key properties of tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide?
tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide has a molecular weight of 1279.10 g/mol, XLogP of 3.92, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-dipropyl-10H-phenothiazin-10-ium-3-amine);triiodide is sourced from PubChem (CID 140572417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).