7-methyliminophenothiazin-10-ium-3-amine chloride

C13H12ClN3S — CID 135421845

IUPAC7-methyliminophenothiazin-10-ium-3-amine chloride
SMILESC/N=c1\ccc2[nH+]c3ccc(N)cc3sc-2c1.[Cl-]
InChIInChI=1S/C13H11N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7H,14H2,1H3;1H/b15-9+;
InChIKeyDDGMDTGNGDOUPX-NSPIFIKESA-N
MW277.78 g/mol
LogP-1.06
Rot. Bonds

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

7-methyliminophenothiazin-10-ium-3-amine chloride (PubChem CID 135421845) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 7-methyliminophenothiazin-10-ium-3-amine chloride.

Molecular Properties

Compound Name7-methyliminophenothiazin-10-ium-3-amine chloride
PubChem CID135421845
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name7-methyliminophenothiazin-10-ium-3-amine chloride
SMILESC/N=c1\ccc2[nH+]c3ccc(N)cc3sc-2c1.[Cl-]
InChIInChI=1S/C13H11N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7H,14H2,1H3;1H/b15-9+;
InChIKeyDDGMDTGNGDOUPX-NSPIFIKESA-N
XLogP-1.06
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 5-1.06
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 chloride?
The IUPAC name of 7-methyliminophenothiazin-10-ium-3-amine chloride (CID 135421845) is 7-methyliminophenothiazin-10-ium-3-amine chloride.
What is the SMILES notation for 7-methyliminophenothiazin-10-ium-3-amine chloride?
The canonical SMILES for 7-methyliminophenothiazin-10-ium-3-amine chloride is C/N=c1\ccc2[nH+]c3ccc(N)cc3sc-2c1.[Cl-].
What is the InChIKey of 7-methyliminophenothiazin-10-ium-3-amine chloride?
The InChIKey is DDGMDTGNGDOUPX-NSPIFIKESA-N. The full InChI is InChI=1S/C13H11N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7H,14H2,1H3;1H/b15-9+;.
What are the key properties of 7-methyliminophenothiazin-10-ium-3-amine chloride?
7-methyliminophenothiazin-10-ium-3-amine chloride has a molecular weight of 277.78 g/mol, XLogP of -1.06, 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 chloride is sourced from PubChem (CID 135421845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).