3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide

C16H21I2N3S — CID 16747676

IUPAC3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.I.I
InChIInChI=1S/C16H19N3S.2HI/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;/h5-10,17H,1-4H3;2*1H
InChIKeyBDAGHZCIEPYMGY-UHFFFAOYSA-N
MW541.24 g/mol
LogP5.26
Rot. Bonds2

About 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide

3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide (PubChem CID 16747676) has the molecular formula C16H21I2N3S and a molecular weight of 541.24 g/mol. Its IUPAC name is 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide.

Molecular Properties

Compound Name3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide
PubChem CID16747676
Molecular FormulaC16H21I2N3S
Molecular Weight541.24 g/mol
Exact Mass540.95
IUPAC Name3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.I.I
InChIInChI=1S/C16H19N3S.2HI/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;/h5-10,17H,1-4H3;2*1H
InChIKeyBDAGHZCIEPYMGY-UHFFFAOYSA-N
XLogP5.26
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.24
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide?
The IUPAC name of 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide (CID 16747676) is 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide.
What is the SMILES notation for 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide?
The canonical SMILES for 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide is CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.I.I.
What is the InChIKey of 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide?
The InChIKey is BDAGHZCIEPYMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S.2HI/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;/h5-10,17H,1-4H3;2*1H.
What are the key properties of 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide?
3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide has a molecular weight of 541.24 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dihydroiodide is sourced from PubChem (CID 16747676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).