zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate

C22H22N3O9S2Zn- — CID 170852003

IUPACzinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate
SMILESCC[N+](CC)=c1ccc2nc3ccc(Nc4ccccc4)cc3oc-2c1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C22H21N3O.2H2O4S.Zn/c1-3-25(4-2)18-11-13-20-22(15-18)26-21-14-17(10-12-19(21)24-20)23-16-8-6-5-7-9-16;2*1-5(2,3)4;/h5-15H,3-4H2,1-2H3;2*(H2,1,2,3,4);/q;;;+2/p-3
InChIKeyOONRKHNONCIUKP-UHFFFAOYSA-K
MW601.95 g/mol
LogP1.81
Rot. Bonds4

About zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate

zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate (PubChem CID 170852003) has the molecular formula C22H22N3O9S2Zn- and a molecular weight of 601.95 g/mol. Its IUPAC name is zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate.

Molecular Properties

Compound Namezinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate
PubChem CID170852003
Molecular FormulaC22H22N3O9S2Zn-
Molecular Weight601.95 g/mol
Exact Mass600.01
IUPAC Namezinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate
SMILESCC[N+](CC)=c1ccc2nc3ccc(Nc4ccccc4)cc3oc-2c1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C22H21N3O.2H2O4S.Zn/c1-3-25(4-2)18-11-13-20-22(15-18)26-21-14-17(10-12-19(21)24-20)23-16-8-6-5-7-9-16;2*1-5(2,3)4;/h5-15H,3-4H2,1-2H3;2*(H2,1,2,3,4);/q;;;+2/p-3
InChIKeyOONRKHNONCIUKP-UHFFFAOYSA-K
XLogP1.81
TPSA201.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.95
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate?
The IUPAC name of zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate (CID 170852003) is zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate.
What is the SMILES notation for zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate?
The canonical SMILES for zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate is CC[N+](CC)=c1ccc2nc3ccc(Nc4ccccc4)cc3oc-2c1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2].
What is the InChIKey of zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate?
The InChIKey is OONRKHNONCIUKP-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H21N3O.2H2O4S.Zn/c1-3-25(4-2)18-11-13-20-22(15-18)26-21-14-17(10-12-19(21)24-20)23-16-8-6-5-7-9-16;2*1-5(2,3)4;/h5-15H,3-4H2,1-2H3;2*(H2,1,2,3,4);/q;;;+2/p-3.
What are the key properties of zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate?
zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate has a molecular weight of 601.95 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(7-anilinophenoxazin-3-ylidene)-diethylazanium;disulfate is sourced from PubChem (CID 170852003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).