[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate

C30H28N2O6S2 — CID 598451

IUPAC[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccccc3OS(=O)(=O)c3cccc4c(N(C)C)cccc34)cccc12
InChIInChI=1S/C30H28N2O6S2/c1-31(2)25-15-7-13-23-21(25)11-9-19-29(23)39(33,34)37-27-17-5-6-18-28(27)38-40(35,36)30-20-10-12-22-24(30)14-8-16-26(22)32(3)4/h5-20H,1-4H3
InChIKeyBLHOAWIKRZQZCT-UHFFFAOYSA-N
MW576.70 g/mol
LogP5.66
Rot. Bonds8

About [2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate

[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 598451) has the molecular formula C30H28N2O6S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is [2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID598451
Molecular FormulaC30H28N2O6S2
Molecular Weight576.70 g/mol
Exact Mass576.14
IUPAC Name[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccccc3OS(=O)(=O)c3cccc4c(N(C)C)cccc34)cccc12
InChIInChI=1S/C30H28N2O6S2/c1-31(2)25-15-7-13-23-21(25)11-9-19-29(23)39(33,34)37-27-17-5-6-18-28(27)38-40(35,36)30-20-10-12-22-24(30)14-8-16-26(22)32(3)4/h5-20H,1-4H3
InChIKeyBLHOAWIKRZQZCT-UHFFFAOYSA-N
XLogP5.66
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of [2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 598451) is [2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for [2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for [2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)Oc3ccccc3OS(=O)(=O)c3cccc4c(N(C)C)cccc34)cccc12.
What is the InChIKey of [2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is BLHOAWIKRZQZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6S2/c1-31(2)25-15-7-13-23-21(25)11-9-19-29(23)39(33,34)37-27-17-5-6-18-28(27)38-40(35,36)30-20-10-12-22-24(30)14-8-16-26(22)32(3)4/h5-20H,1-4H3.
What are the key properties of [2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 576.70 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 598451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).