(5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium

C20H21N4S+ — CID 140829885

IUPAC(5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium
SMILESCC[N+](CC)=c1ccc2nc3c(cc(N)c4nc(C)ccc43)sc-2c1
InChIInChI=1S/C20H20N4S/c1-4-24(5-2)13-7-9-16-17(10-13)25-18-11-15(21)19-14(20(18)23-16)8-6-12(3)22-19/h6-11,21H,4-5H2,1-3H3/p+1
InChIKeyIXUGEKXMGPJBOL-UHFFFAOYSA-O
MW349.48 g/mol
LogP3.65
Rot. Bonds2

About (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium

(5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium (PubChem CID 140829885) has the molecular formula C20H21N4S+ and a molecular weight of 349.48 g/mol. Its IUPAC name is (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium.

Molecular Properties

Compound Name(5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium
PubChem CID140829885
Molecular FormulaC20H21N4S+
Molecular Weight349.48 g/mol
Exact Mass349.15
IUPAC Name(5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium
SMILESCC[N+](CC)=c1ccc2nc3c(cc(N)c4nc(C)ccc43)sc-2c1
InChIInChI=1S/C20H20N4S/c1-4-24(5-2)13-7-9-16-17(10-13)25-18-11-15(21)19-14(20(18)23-16)8-6-12(3)22-19/h6-11,21H,4-5H2,1-3H3/p+1
InChIKeyIXUGEKXMGPJBOL-UHFFFAOYSA-O
XLogP3.65
TPSA54.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.65
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium?
The IUPAC name of (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium (CID 140829885) is (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium.
What is the SMILES notation for (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium?
The canonical SMILES for (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium is CC[N+](CC)=c1ccc2nc3c(cc(N)c4nc(C)ccc43)sc-2c1.
What is the InChIKey of (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium?
The InChIKey is IXUGEKXMGPJBOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4S/c1-4-24(5-2)13-7-9-16-17(10-13)25-18-11-15(21)19-14(20(18)23-16)8-6-12(3)22-19/h6-11,21H,4-5H2,1-3H3/p+1.
What are the key properties of (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium?
(5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium has a molecular weight of 349.48 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium is sourced from PubChem (CID 140829885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).