diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate

C28H21N7O8S — CID 135991934

IUPACdiamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate
SMILESNOC(=O)c1cc(/N=N/c2ccc(/N=N/c3c(OS(=O)O)cc4ccc(N)cc4c3O)c3ccccc23)cc(C(=O)ON)c1
InChIInChI=1S/C28H21N7O8S/c29-17-6-5-14-12-24(43-44(39)40)25(26(36)21(14)13-17)35-34-23-8-7-22(19-3-1-2-4-20(19)23)33-32-18-10-15(27(37)41-30)9-16(11-18)28(38)42-31/h1-13,36H,29-31H2,(H,39,40)/b33-32+,35-34+
InChIKeyGKAAIICSRNDWTM-VPHDGDOJSA-N
MW615.58 g/mol
LogP5.69
Rot. Bonds8

About diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate

diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate (PubChem CID 135991934) has the molecular formula C28H21N7O8S and a molecular weight of 615.58 g/mol. Its IUPAC name is diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate
PubChem CID135991934
Molecular FormulaC28H21N7O8S
Molecular Weight615.58 g/mol
Exact Mass615.12
IUPAC Namediamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate
SMILESNOC(=O)c1cc(/N=N/c2ccc(/N=N/c3c(OS(=O)O)cc4ccc(N)cc4c3O)c3ccccc23)cc(C(=O)ON)c1
InChIInChI=1S/C28H21N7O8S/c29-17-6-5-14-12-24(43-44(39)40)25(26(36)21(14)13-17)35-34-23-8-7-22(19-3-1-2-4-20(19)23)33-32-18-10-15(27(37)41-30)9-16(11-18)28(38)42-31/h1-13,36H,29-31H2,(H,39,40)/b33-32+,35-34+
InChIKeyGKAAIICSRNDWTM-VPHDGDOJSA-N
XLogP5.69
TPSA246.86 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 55.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate?
The IUPAC name of diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate (CID 135991934) is diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate is NOC(=O)c1cc(/N=N/c2ccc(/N=N/c3c(OS(=O)O)cc4ccc(N)cc4c3O)c3ccccc23)cc(C(=O)ON)c1.
What is the InChIKey of diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate?
The InChIKey is GKAAIICSRNDWTM-VPHDGDOJSA-N. The full InChI is InChI=1S/C28H21N7O8S/c29-17-6-5-14-12-24(43-44(39)40)25(26(36)21(14)13-17)35-34-23-8-7-22(19-3-1-2-4-20(19)23)33-32-18-10-15(27(37)41-30)9-16(11-18)28(38)42-31/h1-13,36H,29-31H2,(H,39,40)/b33-32+,35-34+.
What are the key properties of diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate?
diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate has a molecular weight of 615.58 g/mol, XLogP of 5.69, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diamino 5-[[4-[(7-amino-1-hydroxy-3-sulfinooxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135991934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).