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

C25H32N3O2S+ — CID 86667049

IUPACtert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate
SMILESCCc1c/c(=[N+]2\CCCN(C(=O)OC(C)(C)C)CC2)cc2sc3cccc(C)c3nc1-2
InChIInChI=1S/C25H32N3O2S/c1-6-18-15-19(16-21-23(18)26-22-17(2)9-7-10-20(22)31-21)27-11-8-12-28(14-13-27)24(29)30-25(3,4)5/h7,9-10,15-16H,6,8,11-14H2,1-5H3/q+1/b27-19-
InChIKeyNAJHJSFNUQHCCI-DIBXZPPDSA-N
MW438.62 g/mol
LogP4.68
Rot. Bonds1

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

tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate (PubChem CID 86667049) has the molecular formula C25H32N3O2S+ and a molecular weight of 438.62 g/mol. Its IUPAC name is tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate
PubChem CID86667049
Molecular FormulaC25H32N3O2S+
Molecular Weight438.62 g/mol
Exact Mass438.22
IUPAC Nametert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate
SMILESCCc1c/c(=[N+]2\CCCN(C(=O)OC(C)(C)C)CC2)cc2sc3cccc(C)c3nc1-2
InChIInChI=1S/C25H32N3O2S/c1-6-18-15-19(16-21-23(18)26-22-17(2)9-7-10-20(22)31-21)27-11-8-12-28(14-13-27)24(29)30-25(3,4)5/h7,9-10,15-16H,6,8,11-14H2,1-5H3/q+1/b27-19-
InChIKeyNAJHJSFNUQHCCI-DIBXZPPDSA-N
XLogP4.68
TPSA45.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.68
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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Launch Full Analysis

Related Compounds

tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate
CID 86667059
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
tert-butyl 4-(6-aminopyridine-2-carbonyl)piperazine-1-carboxylate
CID 134342426
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide
CID 54588666
tert-butyl 2-(8-methyl-2-phenylquinolin-3-yl)pyrrolidine-1-carboxylate
CID 122441824
tert-butyl (3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66787018
1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile
CID 89077260
tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174657732
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate (CID 86667049) is tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate is CCc1c/c(=[N+]2\CCCN(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)-1,4-diazepan-4-ium-1-carboxylate?
The InChIKey is NAJHJSFNUQHCCI-DIBXZPPDSA-N. The full InChI is InChI=1S/C25H32N3O2S/c1-6-18-15-19(16-21-23(18)26-22-17(2)9-7-10-20(22)31-21)27-11-8-12-28(14-13-27)24(29)30-25(3,4)5/h7,9-10,15-16H,6,8,11-14H2,1-5H3/q+1/b27-19-.
What are the key properties of tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate?
tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate has a molecular weight of 438.62 g/mol, XLogP of 4.68, 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)-1,4-diazepan-4-ium-1-carboxylate is sourced from PubChem (CID 86667049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).