7-methyliminophenothiazin-10-ium-3-amine

C13H12N3S+ — CID 135544496

IUPAC7-methyliminophenothiazin-10-ium-3-amine
SMILESC/N=c1\ccc2[nH+]c3ccc(N)cc3sc-2c1
InChIInChI=1S/C13H11N3S/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11/h2-7H,14H2,1H3/p+1/b15-9+
InChIKeyQFYWEMZCVYRHJE-OQLLNIDSSA-O
MW242.33 g/mol
LogP1.93
Rot. Bonds

About 7-methyliminophenothiazin-10-ium-3-amine

7-methyliminophenothiazin-10-ium-3-amine (PubChem CID 135544496) has the molecular formula C13H12N3S+ and a molecular weight of 242.33 g/mol. Its IUPAC name is 7-methyliminophenothiazin-10-ium-3-amine.

Molecular Properties

Compound Name7-methyliminophenothiazin-10-ium-3-amine
PubChem CID135544496
Molecular FormulaC13H12N3S+
Molecular Weight242.33 g/mol
Exact Mass242.07
IUPAC Name7-methyliminophenothiazin-10-ium-3-amine
SMILESC/N=c1\ccc2[nH+]c3ccc(N)cc3sc-2c1
InChIInChI=1S/C13H11N3S/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11/h2-7H,14H2,1H3/p+1/b15-9+
InChIKeyQFYWEMZCVYRHJE-OQLLNIDSSA-O
XLogP1.93
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 51.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyliminophenothiazin-10-ium-3-amine?
The IUPAC name of 7-methyliminophenothiazin-10-ium-3-amine (CID 135544496) is 7-methyliminophenothiazin-10-ium-3-amine.
What is the SMILES notation for 7-methyliminophenothiazin-10-ium-3-amine?
The canonical SMILES for 7-methyliminophenothiazin-10-ium-3-amine is C/N=c1\ccc2[nH+]c3ccc(N)cc3sc-2c1.
What is the InChIKey of 7-methyliminophenothiazin-10-ium-3-amine?
The InChIKey is QFYWEMZCVYRHJE-OQLLNIDSSA-O. The full InChI is InChI=1S/C13H11N3S/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11/h2-7H,14H2,1H3/p+1/b15-9+.
What are the key properties of 7-methyliminophenothiazin-10-ium-3-amine?
7-methyliminophenothiazin-10-ium-3-amine has a molecular weight of 242.33 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyliminophenothiazin-10-ium-3-amine is sourced from PubChem (CID 135544496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).