diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium

C22H29N4S+ — CID 88536751

IUPACdiethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium
SMILESCCc1cc(N2CCNCC2)cc2sc3cc(=[N+](CC)CC)ccc-3nc12
InChIInChI=1S/C22H29N4S/c1-4-16-13-18(26-11-9-23-10-12-26)15-21-22(16)24-19-8-7-17(14-20(19)27-21)25(5-2)6-3/h7-8,13-15,23H,4-6,9-12H2,1-3H3/q+1
InChIKeyWSKBUICXOFQMDV-UHFFFAOYSA-N
MW381.57 g/mol
LogP3.19
Rot. Bonds4

About diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium

diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium (PubChem CID 88536751) has the molecular formula C22H29N4S+ and a molecular weight of 381.57 g/mol. Its IUPAC name is diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium.

Molecular Properties

Compound Namediethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium
PubChem CID88536751
Molecular FormulaC22H29N4S+
Molecular Weight381.57 g/mol
Exact Mass381.21
IUPAC Namediethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium
SMILESCCc1cc(N2CCNCC2)cc2sc3cc(=[N+](CC)CC)ccc-3nc12
InChIInChI=1S/C22H29N4S/c1-4-16-13-18(26-11-9-23-10-12-26)15-21-22(16)24-19-8-7-17(14-20(19)27-21)25(5-2)6-3/h7-8,13-15,23H,4-6,9-12H2,1-3H3/q+1
InChIKeyWSKBUICXOFQMDV-UHFFFAOYSA-N
XLogP3.19
TPSA31.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium?
The IUPAC name of diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium (CID 88536751) is diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium.
What is the SMILES notation for diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium?
The canonical SMILES for diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium is CCc1cc(N2CCNCC2)cc2sc3cc(=[N+](CC)CC)ccc-3nc12.
What is the InChIKey of diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium?
The InChIKey is WSKBUICXOFQMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N4S/c1-4-16-13-18(26-11-9-23-10-12-26)15-21-22(16)24-19-8-7-17(14-20(19)27-21)25(5-2)6-3/h7-8,13-15,23H,4-6,9-12H2,1-3H3/q+1.
What are the key properties of diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium?
diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium has a molecular weight of 381.57 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 diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium is sourced from PubChem (CID 88536751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).