(2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite

C15H15N2O5S2- — CID 161221100

IUPAC(2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite
SMILESCCOc1cc2nc3ccc(C)cc3sc-2cc1=[NH2+].O=S([O-])O[O-]
InChIInChI=1S/C15H14N2OS.H2O4S/c1-3-18-13-8-12-15(7-10(13)16)19-14-6-9(2)4-5-11(14)17-12;1-4-5(2)3/h4-8,16H,3H2,1-2H3;1H,(H,2,3)/p-1
InChIKeyNTIZNPLPMHHABT-UHFFFAOYSA-M
MW367.43 g/mol
LogP-0.16
Rot. Bonds3

About (2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite

(2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite (PubChem CID 161221100) has the molecular formula C15H15N2O5S2- and a molecular weight of 367.43 g/mol. Its IUPAC name is (2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite.

Molecular Properties

Compound Name(2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite
PubChem CID161221100
Molecular FormulaC15H15N2O5S2-
Molecular Weight367.43 g/mol
Exact Mass367.04
IUPAC Name(2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite
SMILESCCOc1cc2nc3ccc(C)cc3sc-2cc1=[NH2+].O=S([O-])O[O-]
InChIInChI=1S/C15H14N2OS.H2O4S/c1-3-18-13-8-12-15(7-10(13)16)19-14-6-9(2)4-5-11(14)17-12;1-4-5(2)3/h4-8,16H,3H2,1-2H3;1H,(H,2,3)/p-1
InChIKeyNTIZNPLPMHHABT-UHFFFAOYSA-M
XLogP-0.16
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite?
The IUPAC name of (2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite (CID 161221100) is (2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite.
What is the SMILES notation for (2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite?
The canonical SMILES for (2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite is CCOc1cc2nc3ccc(C)cc3sc-2cc1=[NH2+].O=S([O-])O[O-].
What is the InChIKey of (2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite?
The InChIKey is NTIZNPLPMHHABT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N2OS.H2O4S/c1-3-18-13-8-12-15(7-10(13)16)19-14-6-9(2)4-5-11(14)17-12;1-4-5(2)3/h4-8,16H,3H2,1-2H3;1H,(H,2,3)/p-1.
What are the key properties of (2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite?
(2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite has a molecular weight of 367.43 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-7-methylphenothiazin-3-ylidene)azanium;oxido sulfite is sourced from PubChem (CID 161221100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).