tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate

C24H30N3O2S+ — CID 86667059

IUPACtert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate
SMILESCCc1cc(=[N+]2CCN(C(=O)OC(C)(C)C)CC2)cc2sc3cccc(C)c3nc1-2
InChIInChI=1S/C24H30N3O2S/c1-6-17-14-18(26-10-12-27(13-11-26)23(28)29-24(3,4)5)15-20-22(17)25-21-16(2)8-7-9-19(21)30-20/h7-9,14-15H,6,10-13H2,1-5H3/q+1
InChIKeyYDBMWOYFFAONQC-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.29
Rot. Bonds1

About tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate

tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate (PubChem CID 86667059) has the molecular formula C24H30N3O2S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate
PubChem CID86667059
Molecular FormulaC24H30N3O2S+
Molecular Weight424.59 g/mol
Exact Mass424.21
IUPAC Nametert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate
SMILESCCc1cc(=[N+]2CCN(C(=O)OC(C)(C)C)CC2)cc2sc3cccc(C)c3nc1-2
InChIInChI=1S/C24H30N3O2S/c1-6-17-14-18(26-10-12-27(13-11-26)23(28)29-24(3,4)5)15-20-22(17)25-21-16(2)8-7-9-19(21)30-20/h7-9,14-15H,6,10-13H2,1-5H3/q+1
InChIKeyYDBMWOYFFAONQC-UHFFFAOYSA-N
XLogP4.29
TPSA45.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
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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Related Compounds

tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate
CID 86667049
tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139916466
1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate
CID 89077287
tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate
CID 164928698
3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide
CID 54588666
1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile
CID 89077260
tert-butyl 4-(6-aminopyridine-2-carbonyl)piperazine-1-carboxylate
CID 134342426
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide
CID 67972198
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 2-(8-methyl-2-phenylquinolin-3-yl)pyrrolidine-1-carboxylate
CID 122441824
2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate (CID 86667059) is tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate is CCc1cc(=[N+]2CCN(C(=O)OC(C)(C)C)CC2)cc2sc3cccc(C)c3nc1-2.
What is the InChIKey of tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate?
The InChIKey is YDBMWOYFFAONQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O2S/c1-6-17-14-18(26-10-12-27(13-11-26)23(28)29-24(3,4)5)15-20-22(17)25-21-16(2)8-7-9-19(21)30-20/h7-9,14-15H,6,10-13H2,1-5H3/q+1.
What are the key properties of tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate?
tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 86667059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).