3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine

C20H24N5S+ — CID 3655944

IUPAC3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine
SMILESc1cc2nc3ccc(=[N+]4CCNCC4)cc-3sc2cc1N1CCNCC1
InChIInChI=1S/C20H24N5S/c1-3-17-19(13-15(1)24-9-5-21-6-10-24)26-20-14-16(2-4-18(20)23-17)25-11-7-22-8-12-25/h1-4,13-14,21-22H,5-12H2/q+1
InChIKeyRGBSIUWULADADC-UHFFFAOYSA-N
MW366.51 g/mol
LogP1.19
Rot. Bonds1

About 3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine

3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine (PubChem CID 3655944) has the molecular formula C20H24N5S+ and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine.

Molecular Properties

Compound Name3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine
PubChem CID3655944
Molecular FormulaC20H24N5S+
Molecular Weight366.51 g/mol
Exact Mass366.17
IUPAC Name3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine
SMILESc1cc2nc3ccc(=[N+]4CCNCC4)cc-3sc2cc1N1CCNCC1
InChIInChI=1S/C20H24N5S/c1-3-17-19(13-15(1)24-9-5-21-6-10-24)26-20-14-16(2-4-18(20)23-17)25-11-7-22-8-12-25/h1-4,13-14,21-22H,5-12H2/q+1
InChIKeyRGBSIUWULADADC-UHFFFAOYSA-N
XLogP1.19
TPSA43.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride
CID 86672748
dimethyl-(7-thiomorpholin-4-ylphenothiazin-3-ylidene)azanium
CID 10026339
4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine
CID 89077350
1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine
CID 87411061
7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine
CID 87411019
7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one
CID 170982103
2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide
CID 159875352
3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine
CID 87410242
7-(azetidin-1-yl)-2-propylphenothiazin-3-one
CID 134318200
7-piperidin-1-yl-2-propylphenothiazin-3-one
CID 134318187
7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one
CID 170982120
6-piperazin-1-yl-1,2-benzothiazole
CID 82615929

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine?
The IUPAC name of 3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine (CID 3655944) is 3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine.
What is the SMILES notation for 3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine?
The canonical SMILES for 3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine is c1cc2nc3ccc(=[N+]4CCNCC4)cc-3sc2cc1N1CCNCC1.
What is the InChIKey of 3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine?
The InChIKey is RGBSIUWULADADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N5S/c1-3-17-19(13-15(1)24-9-5-21-6-10-24)26-20-14-16(2-4-18(20)23-17)25-11-7-22-8-12-25/h1-4,13-14,21-22H,5-12H2/q+1.
What are the key properties of 3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine?
3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine has a molecular weight of 366.51 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine is sourced from PubChem (CID 3655944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).