(7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium

C17H20N3S+ — CID 53373592

IUPAC(7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium
SMILESCCCc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N
InChIInChI=1S/C17H19N3S/c1-4-5-11-8-15-17(10-13(11)18)21-16-9-12(20(2)3)6-7-14(16)19-15/h6-10,18H,4-5H2,1-3H3/p+1
InChIKeyIEYXODKTSVUJEZ-UHFFFAOYSA-O
MW298.44 g/mol
LogP2.97
Rot. Bonds2

About (7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium

(7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium (PubChem CID 53373592) has the molecular formula C17H20N3S+ and a molecular weight of 298.44 g/mol. Its IUPAC name is (7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium.

Molecular Properties

Compound Name(7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium
PubChem CID53373592
Molecular FormulaC17H20N3S+
Molecular Weight298.44 g/mol
Exact Mass298.14
IUPAC Name(7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium
SMILESCCCc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N
InChIInChI=1S/C17H19N3S/c1-4-5-11-8-15-17(10-13(11)18)21-16-9-12(20(2)3)6-7-14(16)19-15/h6-10,18H,4-5H2,1-3H3/p+1
InChIKeyIEYXODKTSVUJEZ-UHFFFAOYSA-O
XLogP2.97
TPSA41.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 52.97
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-8-propylphenothiazin-3-ylidene)-dimethylazanium?
The IUPAC name of (7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium (CID 53373592) is (7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium.
What is the SMILES notation for (7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium?
The canonical SMILES for (7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium is CCCc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N.
What is the InChIKey of (7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium?
The InChIKey is IEYXODKTSVUJEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3S/c1-4-5-11-8-15-17(10-13(11)18)21-16-9-12(20(2)3)6-7-14(16)19-15/h6-10,18H,4-5H2,1-3H3/p+1.
What are the key properties of (7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium?
(7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium has a molecular weight of 298.44 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-8-propylphenothiazin-3-ylidene)-dimethylazanium is sourced from PubChem (CID 53373592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).