(7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium

C18H22N3OS+ — CID 53390102

IUPAC(7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium
SMILESCCOc1cc2nc3ccc(=[N+](CC)CC)cc-3sc2cc1N
InChIInChI=1S/C18H21N3OS/c1-4-21(5-2)12-7-8-14-17(9-12)23-18-10-13(19)16(22-6-3)11-15(18)20-14/h7-11,19H,4-6H2,1-3H3/p+1
InChIKeyDGZWUOFHFKZHGK-UHFFFAOYSA-O
MW328.46 g/mol
LogP3.19
Rot. Bonds4

About (7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium

(7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium (PubChem CID 53390102) has the molecular formula C18H22N3OS+ and a molecular weight of 328.46 g/mol. Its IUPAC name is (7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium.

Molecular Properties

Compound Name(7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium
PubChem CID53390102
Molecular FormulaC18H22N3OS+
Molecular Weight328.46 g/mol
Exact Mass328.15
IUPAC Name(7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium
SMILESCCOc1cc2nc3ccc(=[N+](CC)CC)cc-3sc2cc1N
InChIInChI=1S/C18H21N3OS/c1-4-21(5-2)12-7-8-14-17(9-12)23-18-10-13(19)16(22-6-3)11-15(18)20-14/h7-11,19H,4-6H2,1-3H3/p+1
InChIKeyDGZWUOFHFKZHGK-UHFFFAOYSA-O
XLogP3.19
TPSA51.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-8-ethoxyphenothiazin-3-ylidene)-diethylazanium?
The IUPAC name of (7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium (CID 53390102) is (7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium.
What is the SMILES notation for (7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium?
The canonical SMILES for (7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium is CCOc1cc2nc3ccc(=[N+](CC)CC)cc-3sc2cc1N.
What is the InChIKey of (7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium?
The InChIKey is DGZWUOFHFKZHGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3OS/c1-4-21(5-2)12-7-8-14-17(9-12)23-18-10-13(19)16(22-6-3)11-15(18)20-14/h7-11,19H,4-6H2,1-3H3/p+1.
What are the key properties of (7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium?
(7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium has a molecular weight of 328.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium is sourced from PubChem (CID 53390102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).