zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride

C21H25Cl4N4OZn- — CID 170853538

IUPACzinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride
SMILESCCN(CCC#N)c1ccc2nc3cc(C)/c(=[N+](/C)CC)cc-3oc2c1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C21H25N4O.4ClH.Zn/c1-5-24(4)19-14-21-18(12-15(19)3)23-17-9-8-16(13-20(17)26-21)25(6-2)11-7-10-22;;;;;/h8-9,12-14H,5-7,11H2,1-4H3;4*1H;/q+1;;;;;+2/p-4
InChIKeyYMHSBSWJXZVMEP-UHFFFAOYSA-J
MW556.66 g/mol
LogP-8.58
Rot. Bonds5

About zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride

zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride (PubChem CID 170853538) has the molecular formula C21H25Cl4N4OZn- and a molecular weight of 556.66 g/mol. Its IUPAC name is zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride.

Molecular Properties

Compound Namezinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride
PubChem CID170853538
Molecular FormulaC21H25Cl4N4OZn-
Molecular Weight556.66 g/mol
Exact Mass553.01
IUPAC Namezinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride
SMILESCCN(CCC#N)c1ccc2nc3cc(C)/c(=[N+](/C)CC)cc-3oc2c1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C21H25N4O.4ClH.Zn/c1-5-24(4)19-14-21-18(12-15(19)3)23-17-9-8-16(13-20(17)26-21)25(6-2)11-7-10-22;;;;;/h8-9,12-14H,5-7,11H2,1-4H3;4*1H;/q+1;;;;;+2/p-4
InChIKeyYMHSBSWJXZVMEP-UHFFFAOYSA-J
XLogP-8.58
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 5-8.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride?
The IUPAC name of zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride (CID 170853538) is zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride.
What is the SMILES notation for zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride?
The canonical SMILES for zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride is CCN(CCC#N)c1ccc2nc3cc(C)/c(=[N+](/C)CC)cc-3oc2c1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].
What is the InChIKey of zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride?
The InChIKey is YMHSBSWJXZVMEP-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H25N4O.4ClH.Zn/c1-5-24(4)19-14-21-18(12-15(19)3)23-17-9-8-16(13-20(17)26-21)25(6-2)11-7-10-22;;;;;/h8-9,12-14H,5-7,11H2,1-4H3;4*1H;/q+1;;;;;+2/p-4.
What are the key properties of zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride?
zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride has a molecular weight of 556.66 g/mol, XLogP of -8.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;[7-[2-cyanoethyl(ethyl)amino]-2-methylphenoxazin-3-ylidene]-ethyl-methylazanium;tetrachloride is sourced from PubChem (CID 170853538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).