[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate

C30H29N3O5S2 — CID 598470

IUPAC[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Nc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)cccc12
InChIInChI=1S/C30H29N3O5S2/c1-32(2)27-13-5-11-25-23(27)9-7-15-29(25)39(34,35)31-21-17-19-22(20-18-21)38-40(36,37)30-16-8-10-24-26(30)12-6-14-28(24)33(3)4/h5-20,31H,1-4H3
InChIKeyARTLWZZVJBMXQP-UHFFFAOYSA-N
MW575.71 g/mol
LogP5.69
Rot. Bonds8

About [4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate

[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 598470) has the molecular formula C30H29N3O5S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is [4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID598470
Molecular FormulaC30H29N3O5S2
Molecular Weight575.71 g/mol
Exact Mass575.15
IUPAC Name[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Nc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)cccc12
InChIInChI=1S/C30H29N3O5S2/c1-32(2)27-13-5-11-25-23(27)9-7-15-29(25)39(34,35)31-21-17-19-22(20-18-21)38-40(36,37)30-16-8-10-24-26(30)12-6-14-28(24)33(3)4/h5-20,31H,1-4H3
InChIKeyARTLWZZVJBMXQP-UHFFFAOYSA-N
XLogP5.69
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of [4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 598470) is [4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for [4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for [4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)cccc12.
What is the InChIKey of [4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is ARTLWZZVJBMXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S2/c1-32(2)27-13-5-11-25-23(27)9-7-15-29(25)39(34,35)31-21-17-19-22(20-18-21)38-40(36,37)30-16-8-10-24-26(30)12-6-14-28(24)33(3)4/h5-20,31H,1-4H3.
What are the key properties of [4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 575.71 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 598470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).