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

C16H18N3S+ — CID 171345548

IUPAC(7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium
SMILESCc1cc2nc3cc(C)c(=[N+](C)C)cc-3sc2cc1N
InChIInChI=1S/C16H17N3S/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/p+1
InChIKeyAEEPSDQYOANWFD-UHFFFAOYSA-O
MW284.41 g/mol
LogP2.63
Rot. Bonds

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

(7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium (PubChem CID 171345548) has the molecular formula C16H18N3S+ and a molecular weight of 284.41 g/mol. Its IUPAC name is (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium.

Molecular Properties

Compound Name(7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium
PubChem CID171345548
Molecular FormulaC16H18N3S+
Molecular Weight284.41 g/mol
Exact Mass284.12
IUPAC Name(7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium
SMILESCc1cc2nc3cc(C)c(=[N+](C)C)cc-3sc2cc1N
InChIInChI=1S/C16H17N3S/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/p+1
InChIKeyAEEPSDQYOANWFD-UHFFFAOYSA-O
XLogP2.63
TPSA41.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.63
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?
The IUPAC name of (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium (CID 171345548) is (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium.
What is the SMILES notation for (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium?
The canonical SMILES for (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium is Cc1cc2nc3cc(C)c(=[N+](C)C)cc-3sc2cc1N.
What is the InChIKey of (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium?
The InChIKey is AEEPSDQYOANWFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3S/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/p+1.
What are the key properties of (7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium?
(7-amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium has a molecular weight of 284.41 g/mol, XLogP of 2.63, 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 is sourced from PubChem (CID 171345548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).