(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride

C15H18ClN3O4S2 — CID 76957989

IUPAC(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride
SMILESCc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N.O=S(=O)(O)O.[Cl-]
InChIInChI=1S/C15H15N3S.ClH.H2O4S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;;1-5(2,3)4/h4-8,16H,1-3H3;1H;(H2,1,2,3,4)
InChIKeyYBVWUWQSMCTJIQ-UHFFFAOYSA-N
MW403.91 g/mol
LogP-1.33
Rot. Bonds

About (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride

(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride (PubChem CID 76957989) has the molecular formula C15H18ClN3O4S2 and a molecular weight of 403.91 g/mol. Its IUPAC name is (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride.

Molecular Properties

Compound Name(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride
PubChem CID76957989
Molecular FormulaC15H18ClN3O4S2
Molecular Weight403.91 g/mol
Exact Mass403.04
IUPAC Name(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride
SMILESCc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N.O=S(=O)(O)O.[Cl-]
InChIInChI=1S/C15H15N3S.ClH.H2O4S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;;1-5(2,3)4/h4-8,16H,1-3H3;1H;(H2,1,2,3,4)
InChIKeyYBVWUWQSMCTJIQ-UHFFFAOYSA-N
XLogP-1.33
TPSA116.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride?
The IUPAC name of (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride (CID 76957989) is (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride.
What is the SMILES notation for (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride?
The canonical SMILES for (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride is Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N.O=S(=O)(O)O.[Cl-].
What is the InChIKey of (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride?
The InChIKey is YBVWUWQSMCTJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S.ClH.H2O4S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;;1-5(2,3)4/h4-8,16H,1-3H3;1H;(H2,1,2,3,4).
What are the key properties of (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride?
(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride has a molecular weight of 403.91 g/mol, XLogP of -1.33, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;sulfuric acid;chloride is sourced from PubChem (CID 76957989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).