zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride

C18H22Cl3N3SZn — CID 21155868

IUPACzinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride
SMILESCCNc1cc2sc3c/c(=[NH+]\CC)c(C)cc-3nc2cc1C.[Cl-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C18H21N3S.3ClH.Zn/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17;;;;/h7-10,19H,5-6H2,1-4H3;3*1H;/q;;;;+2/p-2/b20-14+;;;;
InChIKeyOPVUYBOFNBJFGV-JKPNHNRMSA-L
MW484.21 g/mol
LogP-6.54
Rot. Bonds3

About zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride

zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride (PubChem CID 21155868) has the molecular formula C18H22Cl3N3SZn and a molecular weight of 484.21 g/mol. Its IUPAC name is zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride.

Molecular Properties

Compound Namezinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride
PubChem CID21155868
Molecular FormulaC18H22Cl3N3SZn
Molecular Weight484.21 g/mol
Exact Mass480.99
IUPAC Namezinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride
SMILESCCNc1cc2sc3c/c(=[NH+]\CC)c(C)cc-3nc2cc1C.[Cl-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C18H21N3S.3ClH.Zn/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17;;;;/h7-10,19H,5-6H2,1-4H3;3*1H;/q;;;;+2/p-2/b20-14+;;;;
InChIKeyOPVUYBOFNBJFGV-JKPNHNRMSA-L
XLogP-6.54
TPSA38.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.21
LogP ≤ 5-6.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride?
The IUPAC name of zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride (CID 21155868) is zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride.
What is the SMILES notation for zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride?
The canonical SMILES for zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride is CCNc1cc2sc3c/c(=[NH+]\CC)c(C)cc-3nc2cc1C.[Cl-].[Cl-].[Cl-].[Zn+2].
What is the InChIKey of zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride?
The InChIKey is OPVUYBOFNBJFGV-JKPNHNRMSA-L. The full InChI is InChI=1S/C18H21N3S.3ClH.Zn/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17;;;;/h7-10,19H,5-6H2,1-4H3;3*1H;/q;;;;+2/p-2/b20-14+;;;;.
What are the key properties of zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride?
zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride has a molecular weight of 484.21 g/mol, XLogP of -6.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;trichloride is sourced from PubChem (CID 21155868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).