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

C20H21ClN4S — CID 155514891

IUPAC(5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride
SMILESCC[N+](CC)=c1ccc2nc3c(cc(N)c4nc(C)ccc43)sc-2c1.[Cl-]
InChIInChI=1S/C20H20N4S.ClH/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;1H
InChIKeyOTMYCMQSYYDZIK-UHFFFAOYSA-N
MW384.94 g/mol
LogP0.66
Rot. Bonds2

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

(5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride (PubChem CID 155514891) has the molecular formula C20H21ClN4S and a molecular weight of 384.94 g/mol. Its IUPAC name is (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride.

Molecular Properties

Compound Name(5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride
PubChem CID155514891
Molecular FormulaC20H21ClN4S
Molecular Weight384.94 g/mol
Exact Mass384.12
IUPAC Name(5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride
SMILESCC[N+](CC)=c1ccc2nc3c(cc(N)c4nc(C)ccc43)sc-2c1.[Cl-]
InChIInChI=1S/C20H20N4S.ClH/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;1H
InChIKeyOTMYCMQSYYDZIK-UHFFFAOYSA-N
XLogP0.66
TPSA54.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.94
LogP ≤ 50.66
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 chloride?
The IUPAC name of (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride (CID 155514891) is (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride.
What is the SMILES notation for (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride?
The canonical SMILES for (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride is CC[N+](CC)=c1ccc2nc3c(cc(N)c4nc(C)ccc43)sc-2c1.[Cl-].
What is the InChIKey of (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride?
The InChIKey is OTMYCMQSYYDZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S.ClH/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;1H.
What are the key properties of (5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride?
(5-amino-3-methylpyrido[3,2-a]phenothiazin-9-ylidene)-diethylazanium chloride has a molecular weight of 384.94 g/mol, XLogP of 0.66, 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 chloride is sourced from PubChem (CID 155514891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).