[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate

C30H28N2O6S2 — CID 598472

IUPAC[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3cccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)c3)cccc12
InChIInChI=1S/C30H28N2O6S2/c1-31(2)27-16-6-14-25-23(27)12-8-18-29(25)39(33,34)37-21-10-5-11-22(20-21)38-40(35,36)30-19-9-13-24-26(30)15-7-17-28(24)32(3)4/h5-20H,1-4H3
InChIKeyBQWZJCSMMJDHPY-UHFFFAOYSA-N
MW576.70 g/mol
LogP5.66
Rot. Bonds8

About [3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate

[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 598472) has the molecular formula C30H28N2O6S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is [3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID598472
Molecular FormulaC30H28N2O6S2
Molecular Weight576.70 g/mol
Exact Mass576.14
IUPAC Name[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3cccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)c3)cccc12
InChIInChI=1S/C30H28N2O6S2/c1-31(2)27-16-6-14-25-23(27)12-8-18-29(25)39(33,34)37-21-10-5-11-22(20-21)38-40(35,36)30-19-9-13-24-26(30)15-7-17-28(24)32(3)4/h5-20H,1-4H3
InChIKeyBQWZJCSMMJDHPY-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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Related Compounds

1-Naphthalenesulfonic acid, 5-(dimethylamino)-, phenyl ester
CID 598567
Dansylaminophenylboric acid
CID 129819947
Dansyl aminophenyl boronate
CID 129663856
1-Dimethylaminonaphthalen-5-yl 1-dimethylaminonaphthalene-5-thiosulfonate
CID 129776430
5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]
CID 168326493
2,3,4,5,6-Pentafluorophenyl 5-(dimethylamino)-1-naphthalenesulfonate
CID 2783232
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 1,4-phenylene ester
CID 598331
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, o-phenylene ester
CID 598451
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 2-[2-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]ethyl]phenyl ester
CID 598468
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 3-[2-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]ethyl]phenyl ester
CID 598469
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 4-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]phenyl ester
CID 598470
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 4-[2-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]propyl]phenyl ester
CID 598471

Frequently Asked Questions

What is the IUPAC name of [3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of [3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 598472) is [3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for [3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for [3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)Oc3cccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)c3)cccc12.
What is the InChIKey of [3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is BQWZJCSMMJDHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6S2/c1-31(2)27-16-6-14-25-23(27)12-8-18-29(25)39(33,34)37-21-10-5-11-22(20-21)38-40(35,36)30-19-9-13-24-26(30)15-7-17-28(24)32(3)4/h5-20H,1-4H3.
What are the key properties of [3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
[3-[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 [3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 598472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).