zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride

C17H22Cl4N4OZn — CID 170845990

IUPACzinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride
SMILESCl.Cl.[Cl-].[Cl-].[H]/N=c1\cc(N)c2nc3ccc(N(CC)CC)cc3oc-2c1C.[Zn+2]
InChIInChI=1S/C17H20N4O.4ClH.Zn/c1-4-21(5-2)11-6-7-14-15(8-11)22-17-10(3)12(18)9-13(19)16(17)20-14;;;;;/h6-9,18H,4-5,19H2,1-3H3;4*1H;/q;;;;;+2/p-2/b18-12+;;;;;
InChIKeyCFGHKDSSGZWQBN-UZTHEFBISA-L
MW505.59 g/mol
LogP-2.00
Rot. Bonds3

About zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride

zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride (PubChem CID 170845990) has the molecular formula C17H22Cl4N4OZn and a molecular weight of 505.59 g/mol. Its IUPAC name is zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride.

Molecular Properties

Compound Namezinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride
PubChem CID170845990
Molecular FormulaC17H22Cl4N4OZn
Molecular Weight505.59 g/mol
Exact Mass501.98
IUPAC Namezinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride
SMILESCl.Cl.[Cl-].[Cl-].[H]/N=c1\cc(N)c2nc3ccc(N(CC)CC)cc3oc-2c1C.[Zn+2]
InChIInChI=1S/C17H20N4O.4ClH.Zn/c1-4-21(5-2)11-6-7-14-15(8-11)22-17-10(3)12(18)9-13(19)16(17)20-14;;;;;/h6-9,18H,4-5,19H2,1-3H3;4*1H;/q;;;;;+2/p-2/b18-12+;;;;;
InChIKeyCFGHKDSSGZWQBN-UZTHEFBISA-L
XLogP-2.00
TPSA79.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride?
The IUPAC name of zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride (CID 170845990) is zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride.
What is the SMILES notation for zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride?
The canonical SMILES for zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride is Cl.Cl.[Cl-].[Cl-].[H]/N=c1\cc(N)c2nc3ccc(N(CC)CC)cc3oc-2c1C.[Zn+2].
What is the InChIKey of zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride?
The InChIKey is CFGHKDSSGZWQBN-UZTHEFBISA-L. The full InChI is InChI=1S/C17H20N4O.4ClH.Zn/c1-4-21(5-2)11-6-7-14-15(8-11)22-17-10(3)12(18)9-13(19)16(17)20-14;;;;;/h6-9,18H,4-5,19H2,1-3H3;4*1H;/q;;;;;+2/p-2/b18-12+;;;;;.
What are the key properties of zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride?
zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride has a molecular weight of 505.59 g/mol, XLogP of -2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;7-N,7-N-diethyl-3-imino-4-methylphenoxazine-1,7-diamine;dichloride;dihydrochloride is sourced from PubChem (CID 170845990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).