sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate

C19H13N2NaO9S3 — CID 90661164

IUPACsodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(Nc3ccnc4ccccc34)ccc(S(=O)(=O)O)c2c1.[Na+]
InChIInChI=1S/C19H14N2O9S3.Na/c22-31(23,24)11-9-13-17(32(25,26)27)6-5-16(19(13)18(10-11)33(28,29)30)21-15-7-8-20-14-4-2-1-3-12(14)15;/h1-10H,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+1/p-1
InChIKeyOGGMHRFNXWREOT-UHFFFAOYSA-M
MW532.51 g/mol
LogP-0.47
Rot. Bonds5

About sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate

sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate (PubChem CID 90661164) has the molecular formula C19H13N2NaO9S3 and a molecular weight of 532.51 g/mol. Its IUPAC name is sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate
PubChem CID90661164
Molecular FormulaC19H13N2NaO9S3
Molecular Weight532.51 g/mol
Exact Mass531.97
IUPAC Namesodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(Nc3ccnc4ccccc34)ccc(S(=O)(=O)O)c2c1.[Na+]
InChIInChI=1S/C19H14N2O9S3.Na/c22-31(23,24)11-9-13-17(32(25,26)27)6-5-16(19(13)18(10-11)33(28,29)30)21-15-7-8-20-14-4-2-1-3-12(14)15;/h1-10H,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+1/p-1
InChIKeyOGGMHRFNXWREOT-UHFFFAOYSA-M
XLogP-0.47
TPSA190.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate?
The IUPAC name of sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate (CID 90661164) is sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate?
The canonical SMILES for sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(Nc3ccnc4ccccc34)ccc(S(=O)(=O)O)c2c1.[Na+].
What is the InChIKey of sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate?
The InChIKey is OGGMHRFNXWREOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N2O9S3.Na/c22-31(23,24)11-9-13-17(32(25,26)27)6-5-16(19(13)18(10-11)33(28,29)30)21-15-7-8-20-14-4-2-1-3-12(14)15;/h1-10H,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate?
sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate has a molecular weight of 532.51 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate is sourced from PubChem (CID 90661164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).