zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride

C34H30Cl2N4O8S2Zn+2 — CID 73346691

IUPACzinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride
SMILESCc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIInChI=1S/2C17H14N2O4S.2ClH.Zn/c2*1-11-2-7-16-15(8-11)17(20)12(10-23-16)9-19-13-3-5-14(6-4-13)24(18,21)22;;;/h2*2-10H,1H3,(H2,18,21,22);2*1H;/q;;;;+2/b2*19-9+;;;
InChIKeyKXOOUZXAOCZBEX-HQFQYWSCSA-N
MW823.06 g/mol
LogP5.84
Rot. Bonds6

About zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride

zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride (PubChem CID 73346691) has the molecular formula C34H30Cl2N4O8S2Zn+2 and a molecular weight of 823.06 g/mol. Its IUPAC name is zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride.

Molecular Properties

Compound Namezinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride
PubChem CID73346691
Molecular FormulaC34H30Cl2N4O8S2Zn+2
Molecular Weight823.06 g/mol
Exact Mass820.02
IUPAC Namezinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride
SMILESCc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIInChI=1S/2C17H14N2O4S.2ClH.Zn/c2*1-11-2-7-16-15(8-11)17(20)12(10-23-16)9-19-13-3-5-14(6-4-13)24(18,21)22;;;/h2*2-10H,1H3,(H2,18,21,22);2*1H;/q;;;;+2/b2*19-9+;;;
InChIKeyKXOOUZXAOCZBEX-HQFQYWSCSA-N
XLogP5.84
TPSA205.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride?
The IUPAC name of zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride (CID 73346691) is zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride.
What is the SMILES notation for zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride?
The canonical SMILES for zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride is Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2].
What is the InChIKey of zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride?
The InChIKey is KXOOUZXAOCZBEX-HQFQYWSCSA-N. The full InChI is InChI=1S/2C17H14N2O4S.2ClH.Zn/c2*1-11-2-7-16-15(8-11)17(20)12(10-23-16)9-19-13-3-5-14(6-4-13)24(18,21)22;;;/h2*2-10H,1H3,(H2,18,21,22);2*1H;/q;;;;+2/b2*19-9+;;;.
What are the key properties of zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride?
zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride has a molecular weight of 823.06 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride is sourced from PubChem (CID 73346691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).