[5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate

C40H30N4O11S2 — CID 23023008

IUPAC[5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2cccc(S(=O)(=O)ON3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(OS(=O)(=O)c5cccc7cccc(N(C)C)c57)C6=O)cc4C3=O)c12
InChIInChI=1S/C40H30N4O11S2/c1-41(2)31-13-5-9-23-11-7-15-33(35(23)31)56(49,50)54-43-37(45)27-19-17-25(21-29(27)39(43)47)53-26-18-20-28-30(22-26)40(48)44(38(28)46)55-57(51,52)34-16-8-12-24-10-6-14-32(36(24)34)42(3)4/h5-22H,1-4H3
InChIKeyOVWLRGRGPICGQQ-UHFFFAOYSA-N
MW806.83 g/mol
LogP5.75
Rot. Bonds10

About [5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate

[5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 23023008) has the molecular formula C40H30N4O11S2 and a molecular weight of 806.83 g/mol. Its IUPAC name is [5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate
PubChem CID23023008
Molecular FormulaC40H30N4O11S2
Molecular Weight806.83 g/mol
Exact Mass806.14
IUPAC Name[5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2cccc(S(=O)(=O)ON3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(OS(=O)(=O)c5cccc7cccc(N(C)C)c57)C6=O)cc4C3=O)c12
InChIInChI=1S/C40H30N4O11S2/c1-41(2)31-13-5-9-23-11-7-15-33(35(23)31)56(49,50)54-43-37(45)27-19-17-25(21-29(27)39(43)47)53-26-18-20-28-30(22-26)40(48)44(38(28)46)55-57(51,52)34-16-8-12-24-10-6-14-32(36(24)34)42(3)4/h5-22H,1-4H3
InChIKeyOVWLRGRGPICGQQ-UHFFFAOYSA-N
XLogP5.75
TPSA177.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.83
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of [5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate (CID 23023008) is [5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for [5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for [5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2cccc(S(=O)(=O)ON3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(OS(=O)(=O)c5cccc7cccc(N(C)C)c57)C6=O)cc4C3=O)c12.
What is the InChIKey of [5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is OVWLRGRGPICGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O11S2/c1-41(2)31-13-5-9-23-11-7-15-33(35(23)31)56(49,50)54-43-37(45)27-19-17-25(21-29(27)39(43)47)53-26-18-20-28-30(22-26)40(48)44(38(28)46)55-57(51,52)34-16-8-12-24-10-6-14-32(36(24)34)42(3)4/h5-22H,1-4H3.
What are the key properties of [5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate?
[5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 806.83 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[8-(dimethylamino)naphthalen-1-yl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 8-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 23023008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).