5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine

C26H22N4O3S2 — CID 87148423

IUPAC5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine
SMILESNCCNc1cccc2c(S(=O)(=O)O)cccc12.S=C=Nc1cccc2nc3ccccc3cc12
InChIInChI=1S/C14H8N2S.C12H14N2O3S/c17-9-15-13-6-3-7-14-11(13)8-10-4-1-2-5-12(10)16-14;13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-8H;1-6,14H,7-8,13H2,(H,15,16,17)
InChIKeyCISJCEGJLODEKU-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.58
Rot. Bonds5

About 5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine

5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine (PubChem CID 87148423) has the molecular formula C26H22N4O3S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine.

Molecular Properties

Compound Name5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine
PubChem CID87148423
Molecular FormulaC26H22N4O3S2
Molecular Weight502.62 g/mol
Exact Mass502.11
IUPAC Name5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine
SMILESNCCNc1cccc2c(S(=O)(=O)O)cccc12.S=C=Nc1cccc2nc3ccccc3cc12
InChIInChI=1S/C14H8N2S.C12H14N2O3S/c17-9-15-13-6-3-7-14-11(13)8-10-4-1-2-5-12(10)16-14;13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-8H;1-6,14H,7-8,13H2,(H,15,16,17)
InChIKeyCISJCEGJLODEKU-UHFFFAOYSA-N
XLogP5.58
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine?
The IUPAC name of 5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine (CID 87148423) is 5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine.
What is the SMILES notation for 5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine?
The canonical SMILES for 5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine is NCCNc1cccc2c(S(=O)(=O)O)cccc12.S=C=Nc1cccc2nc3ccccc3cc12.
What is the InChIKey of 5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine?
The InChIKey is CISJCEGJLODEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S.C12H14N2O3S/c17-9-15-13-6-3-7-14-11(13)8-10-4-1-2-5-12(10)16-14;13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-8H;1-6,14H,7-8,13H2,(H,15,16,17).
What are the key properties of 5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine?
5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine has a molecular weight of 502.62 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine is sourced from PubChem (CID 87148423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).