[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate

C19H19N3O8S — CID 3800724

IUPAC[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C2CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O8S/c1-29-14-7-9-15(10-8-14)31(27,28)30-20-18-5-3-2-4-16(18)17-11-6-13(21(23)24)12-19(17)22(25)26/h6-12,16H,2-5H2,1H3
InChIKeyURMANQHESLCSOL-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.93
Rot. Bonds7

About [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate

[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate (PubChem CID 3800724) has the molecular formula C19H19N3O8S and a molecular weight of 449.44 g/mol. Its IUPAC name is [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate
PubChem CID3800724
Molecular FormulaC19H19N3O8S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C2CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O8S/c1-29-14-7-9-15(10-8-14)31(27,28)30-20-18-5-3-2-4-16(18)17-11-6-13(21(23)24)12-19(17)22(25)26/h6-12,16H,2-5H2,1H3
InChIKeyURMANQHESLCSOL-UHFFFAOYSA-N
XLogP3.93
TPSA151.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate?
The IUPAC name of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate (CID 3800724) is [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate.
What is the SMILES notation for [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate?
The canonical SMILES for [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON=C2CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate?
The InChIKey is URMANQHESLCSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O8S/c1-29-14-7-9-15(10-8-14)31(27,28)30-20-18-5-3-2-4-16(18)17-11-6-13(21(23)24)12-19(17)22(25)26/h6-12,16H,2-5H2,1H3.
What are the key properties of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate?
[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate has a molecular weight of 449.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate is sourced from PubChem (CID 3800724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).