[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate

C116H89N9O40S8 — CID 172984880

IUPAC[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)ON1C(=O)c3cccc4cccc(c34)C1=O)C(=O)C2.CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C22H21NO6S.C19H13NO5S.5C13H9NO5S.C10H10N2O4S/c1-21(2)14-9-10-22(21,17(24)11-14)12-30(27,28)29-23-19(25)15-7-3-5-13-6-4-8-16(18(13)15)20(23)26;1-12-8-10-14(11-9-12)26(23,24)25-20-18(21)15-6-2-4-13-5-3-7-16(17(13)15)19(20)22;5*1-20(17,18)19-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-17(14,15)16-12-10(6-11)9-4-2-8(7-13)3-5-9/h3-8,14H,9-12H2,1-2H3;2-11H,1H3;5*2-7H,1H3;2-5,13H,7H2,1H3/b;;;;;;;12-10+
InChIKeyQEEHVZRILINZRO-JFNXJERHSA-N
MW2505.55 g/mol
LogP13.18
Rot. Bonds21

About [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate

[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate (PubChem CID 172984880) has the molecular formula C116H89N9O40S8 and a molecular weight of 2505.55 g/mol. Its IUPAC name is [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
PubChem CID172984880
Molecular FormulaC116H89N9O40S8
Molecular Weight2505.55 g/mol
Exact Mass2503.30
IUPAC Name[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)ON1C(=O)c3cccc4cccc(c34)C1=O)C(=O)C2.CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C22H21NO6S.C19H13NO5S.5C13H9NO5S.C10H10N2O4S/c1-21(2)14-9-10-22(21,17(24)11-14)12-30(27,28)29-23-19(25)15-7-3-5-13-6-4-8-16(18(13)15)20(23)26;1-12-8-10-14(11-9-12)26(23,24)25-20-18(21)15-6-2-4-13-5-3-7-16(17(13)15)19(20)22;5*1-20(17,18)19-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-17(14,15)16-12-10(6-11)9-4-2-8(7-13)3-5-9/h3-8,14H,9-12H2,1-2H3;2-11H,1H3;5*2-7H,1H3;2-5,13H,7H2,1H3/b;;;;;;;12-10+
InChIKeyQEEHVZRILINZRO-JFNXJERHSA-N
XLogP13.18
TPSA682.07 Ų
H-Bond Donors1
H-Bond Acceptors42
Rotatable Bonds21
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002505.55
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 172960380
(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate
CID 158917629
[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate
CID 172985457
[6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89182041
[2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89006828
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
CID 159199242
[(Z)-[(3E)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxyimino]butan-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 20811032
(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 15404531
[16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 139091017
CID 175872146
CID 175872146
[5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 166929513
(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 91603139

Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate (CID 172984880) is [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate is CC1(C)C2CCC1(CS(=O)(=O)ON1C(=O)c3cccc4cccc(c34)C1=O)C(=O)C2.CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The InChIKey is QEEHVZRILINZRO-JFNXJERHSA-N. The full InChI is InChI=1S/C22H21NO6S.C19H13NO5S.5C13H9NO5S.C10H10N2O4S/c1-21(2)14-9-10-22(21,17(24)11-14)12-30(27,28)29-23-19(25)15-7-3-5-13-6-4-8-16(18(13)15)20(23)26;1-12-8-10-14(11-9-12)26(23,24)25-20-18(21)15-6-2-4-13-5-3-7-16(17(13)15)19(20)22;5*1-20(17,18)19-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-17(14,15)16-12-10(6-11)9-4-2-8(7-13)3-5-9/h3-8,14H,9-12H2,1-2H3;2-11H,1H3;5*2-7H,1H3;2-5,13H,7H2,1H3/b;;;;;;;12-10+.
What are the key properties of [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate has a molecular weight of 2505.55 g/mol, XLogP of 13.18, 21 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 172984880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).