(7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride

C16H18ClN3S — CID 171353575

IUPAC(7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride
SMILESCc1cc2nc3cc(C)c(=[N+](C)C)cc-3sc2cc1N.[Cl-]
InChIInChI=1S/C16H17N3S.ClH/c1-9-5-12-15(7-11(9)17)20-16-8-14(19(3)4)10(2)6-13(16)18-12;/h5-8,17H,1-4H3;1H
InChIKeyJNGBDDLRIOBSJK-UHFFFAOYSA-N
MW319.86 g/mol
LogP-0.36
Rot. Bonds

About (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride

(7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride (PubChem CID 171353575) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride.

Molecular Properties

Compound Name(7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride
PubChem CID171353575
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name(7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride
SMILESCc1cc2nc3cc(C)c(=[N+](C)C)cc-3sc2cc1N.[Cl-]
InChIInChI=1S/C16H17N3S.ClH/c1-9-5-12-15(7-11(9)17)20-16-8-14(19(3)4)10(2)6-13(16)18-12;/h5-8,17H,1-4H3;1H
InChIKeyJNGBDDLRIOBSJK-UHFFFAOYSA-N
XLogP-0.36
TPSA41.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride?
The IUPAC name of (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride (CID 171353575) is (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride.
What is the SMILES notation for (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride?
The canonical SMILES for (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride is Cc1cc2nc3cc(C)c(=[N+](C)C)cc-3sc2cc1N.[Cl-].
What is the InChIKey of (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride?
The InChIKey is JNGBDDLRIOBSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S.ClH/c1-9-5-12-15(7-11(9)17)20-16-8-14(19(3)4)10(2)6-13(16)18-12;/h5-8,17H,1-4H3;1H.
What are the key properties of (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride?
(7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride has a molecular weight of 319.86 g/mol, XLogP of -0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride is sourced from PubChem (CID 171353575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).