3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide

C15H18IN3S — CID 161338300

IUPAC3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide
SMILESCNc1ccc2c(c1)[SH+]c1cc(N(C)C)ccc1N2.[I-]
InChIInChI=1S/C15H17N3S.HI/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;1H
InChIKeyVMIHMSSREZUMPW-UHFFFAOYSA-N
MW399.30 g/mol
LogP0.09
Rot. Bonds2

About 3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide

3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide (PubChem CID 161338300) has the molecular formula C15H18IN3S and a molecular weight of 399.30 g/mol. Its IUPAC name is 3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide.

Molecular Properties

Compound Name3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide
PubChem CID161338300
Molecular FormulaC15H18IN3S
Molecular Weight399.30 g/mol
Exact Mass399.03
IUPAC Name3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide
SMILESCNc1ccc2c(c1)[SH+]c1cc(N(C)C)ccc1N2.[I-]
InChIInChI=1S/C15H17N3S.HI/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;1H
InChIKeyVMIHMSSREZUMPW-UHFFFAOYSA-N
XLogP0.09
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide
CID 157292937
3-N,3-N,6-N-trimethylacridine-3,6-diamine
CID 59205810
3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide
CID 16747676
3-N,3-N,7-N,7-N-tetramethyl-5-oxo-10H-phenothiazine-3,7-diamine
CID 86238854
3-N,7-N,7-N-tris(trideuteriomethyl)-10H-phenothiazine-3,7-diamine;dihydrobromide
CID 170996966
3-(dimethylamino)-6-(methylamino)xanthen-9-one
CID 122490895
methyl hypochlorite;3-N,3-N,7-N,7-N-tetramethyl-10H-phenoxazine-3,7-diamine
CID 143988875
1-N,4-N-dimethyl-4-N-[4-(methylamino)phenyl]benzene-1,4-diamine
CID 21331414
ethane;1-N,1-N,4-N,2-tetramethylbenzene-1,4-diamine
CID 143018944
6-bromo-3-[4-(dimethylamino)anilino]-1,3-dihydroindol-2-one
CID 43616930
4-[4-(dimethylamino)benzenecarboximidoyl]-N-methylaniline
CID 89271109
10-chloro-2-N,2-N-dimethyl-5H-phenazine-2,8-diamine
CID 174994612

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide?
The IUPAC name of 3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide (CID 161338300) is 3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide.
What is the SMILES notation for 3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide?
The canonical SMILES for 3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide is CNc1ccc2c(c1)[SH+]c1cc(N(C)C)ccc1N2.[I-].
What is the InChIKey of 3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide?
The InChIKey is VMIHMSSREZUMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S.HI/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;1H.
What are the key properties of 3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide?
3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide has a molecular weight of 399.30 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,7-N,7-N-trimethyl-10H-phenothiazin-5-ium-3,7-diamine iodide is sourced from PubChem (CID 161338300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).