3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide

C16H20BrN3S — CID 157292937

IUPAC3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide
SMILESCN(C)c1ccc2c(c1)[SH+]c1cc(N(C)C)ccc1N2.[Br-]
InChIInChI=1S/C16H19N3S.BrH/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;1H
InChIKeyBAZZHQMFUPFUSL-UHFFFAOYSA-N
MW366.33 g/mol
LogP0.11
Rot. Bonds2

About 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide

3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide (PubChem CID 157292937) has the molecular formula C16H20BrN3S and a molecular weight of 366.33 g/mol. Its IUPAC name is 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide.

Molecular Properties

Compound Name3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide
PubChem CID157292937
Molecular FormulaC16H20BrN3S
Molecular Weight366.33 g/mol
Exact Mass365.06
IUPAC Name3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide
SMILESCN(C)c1ccc2c(c1)[SH+]c1cc(N(C)C)ccc1N2.[Br-]
InChIInChI=1S/C16H19N3S.BrH/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;1H
InChIKeyBAZZHQMFUPFUSL-UHFFFAOYSA-N
XLogP0.11
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-phenothiazin-5-ium-3,7-diamine bromide?
The IUPAC name of 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide (CID 157292937) is 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide.
What is the SMILES notation for 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide?
The canonical SMILES for 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide is CN(C)c1ccc2c(c1)[SH+]c1cc(N(C)C)ccc1N2.[Br-].
What is the InChIKey of 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide?
The InChIKey is BAZZHQMFUPFUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S.BrH/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;1H.
What are the key properties of 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide?
3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide has a molecular weight of 366.33 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazin-5-ium-3,7-diamine bromide is sourced from PubChem (CID 157292937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).