diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium

C23H27N4S+ — CID 140829893

IUPACdiethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium
SMILESCCCNc1cc2sc3cc(=[N+](CC)CC)ccc-3nc2c2ccc(C)nc12
InChIInChI=1S/C23H26N4S/c1-5-12-24-19-14-21-23(17-10-8-15(4)25-22(17)19)26-18-11-9-16(13-20(18)28-21)27(6-2)7-3/h8-11,13-14H,5-7,12H2,1-4H3/p+1
InChIKeyHEXVYUFIEALTIU-UHFFFAOYSA-O
MW391.56 g/mol
LogP4.89
Rot. Bonds5

About diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium

diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium (PubChem CID 140829893) has the molecular formula C23H27N4S+ and a molecular weight of 391.56 g/mol. Its IUPAC name is diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium.

Molecular Properties

Compound Namediethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium
PubChem CID140829893
Molecular FormulaC23H27N4S+
Molecular Weight391.56 g/mol
Exact Mass391.20
IUPAC Namediethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium
SMILESCCCNc1cc2sc3cc(=[N+](CC)CC)ccc-3nc2c2ccc(C)nc12
InChIInChI=1S/C23H26N4S/c1-5-12-24-19-14-21-23(17-10-8-15(4)25-22(17)19)26-18-11-9-16(13-20(18)28-21)27(6-2)7-3/h8-11,13-14H,5-7,12H2,1-4H3/p+1
InChIKeyHEXVYUFIEALTIU-UHFFFAOYSA-O
XLogP4.89
TPSA40.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium?
The IUPAC name of diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium (CID 140829893) is diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium.
What is the SMILES notation for diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium?
The canonical SMILES for diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium is CCCNc1cc2sc3cc(=[N+](CC)CC)ccc-3nc2c2ccc(C)nc12.
What is the InChIKey of diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium?
The InChIKey is HEXVYUFIEALTIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4S/c1-5-12-24-19-14-21-23(17-10-8-15(4)25-22(17)19)26-18-11-9-16(13-20(18)28-21)27(6-2)7-3/h8-11,13-14H,5-7,12H2,1-4H3/p+1.
What are the key properties of diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium?
diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium has a molecular weight of 391.56 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-methyl-5-(propylamino)pyrido[3,2-a]phenothiazin-9-ylidene]azanium is sourced from PubChem (CID 140829893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).