sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid

C19H14N2NaO9S3+ — CID 54608493

IUPACsodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc(Nc2ccnc3ccccc23)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.[Na+]
InChIInChI=1S/C19H14N2O9S3.Na/c22-31(23,24)12-7-11-8-13(32(25,26)27)10-18(33(28,29)30)19(11)17(9-12)21-16-5-6-20-15-4-2-1-3-14(15)16;/h1-10H,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+1
InChIKeyPHOHBTKYAZVNFV-UHFFFAOYSA-N
MW533.52 g/mol
LogP-0.12
Rot. Bonds5

About sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid

sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid (PubChem CID 54608493) has the molecular formula C19H14N2NaO9S3+ and a molecular weight of 533.52 g/mol. Its IUPAC name is sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Namesodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid
PubChem CID54608493
Molecular FormulaC19H14N2NaO9S3+
Molecular Weight533.52 g/mol
Exact Mass532.98
IUPAC Namesodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc(Nc2ccnc3ccccc23)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.[Na+]
InChIInChI=1S/C19H14N2O9S3.Na/c22-31(23,24)12-7-11-8-13(32(25,26)27)10-18(33(28,29)30)19(11)17(9-12)21-16-5-6-20-15-4-2-1-3-14(15)16;/h1-10H,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+1
InChIKeyPHOHBTKYAZVNFV-UHFFFAOYSA-N
XLogP-0.12
TPSA188.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid (CID 54608493) is sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid is O=S(=O)(O)c1cc(Nc2ccnc3ccccc23)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.[Na+].
What is the InChIKey of sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid?
The InChIKey is PHOHBTKYAZVNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O9S3.Na/c22-31(23,24)12-7-11-8-13(32(25,26)27)10-18(33(28,29)30)19(11)17(9-12)21-16-5-6-20-15-4-2-1-3-14(15)16;/h1-10H,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+1.
What are the key properties of sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid?
sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid has a molecular weight of 533.52 g/mol, XLogP of -0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 54608493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).