sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate

C21H18N3NaO6S — CID 135777631

IUPACsodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)[O-])cc4c(=O)[nH]3)c(=O)oc2c1.[Na+]
InChIInChI=1S/C21H19N3O6S.Na/c1-3-24(4-2)13-6-5-12-9-16(21(26)30-18(12)10-13)19-22-17-8-7-14(31(27,28)29)11-15(17)20(25)23-19;/h5-11H,3-4H2,1-2H3,(H,22,23,25)(H,27,28,29);/q;+1/p-1
InChIKeyXTPVIFSXAHUCQF-UHFFFAOYSA-M
MW463.45 g/mol
LogP-0.55
Rot. Bonds5

About sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate

sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate (PubChem CID 135777631) has the molecular formula C21H18N3NaO6S and a molecular weight of 463.45 g/mol. Its IUPAC name is sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate.

Molecular Properties

Compound Namesodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate
PubChem CID135777631
Molecular FormulaC21H18N3NaO6S
Molecular Weight463.45 g/mol
Exact Mass463.08
IUPAC Namesodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)[O-])cc4c(=O)[nH]3)c(=O)oc2c1.[Na+]
InChIInChI=1S/C21H19N3O6S.Na/c1-3-24(4-2)13-6-5-12-9-16(21(26)30-18(12)10-13)19-22-17-8-7-14(31(27,28)29)11-15(17)20(25)23-19;/h5-11H,3-4H2,1-2H3,(H,22,23,25)(H,27,28,29);/q;+1/p-1
InChIKeyXTPVIFSXAHUCQF-UHFFFAOYSA-M
XLogP-0.55
TPSA136.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate?
The IUPAC name of sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate (CID 135777631) is sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate.
What is the SMILES notation for sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate?
The canonical SMILES for sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate is CCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)[O-])cc4c(=O)[nH]3)c(=O)oc2c1.[Na+].
What is the InChIKey of sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate?
The InChIKey is XTPVIFSXAHUCQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19N3O6S.Na/c1-3-24(4-2)13-6-5-12-9-16(21(26)30-18(12)10-13)19-22-17-8-7-14(31(27,28)29)11-15(17)20(25)23-19;/h5-11H,3-4H2,1-2H3,(H,22,23,25)(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate?
sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate has a molecular weight of 463.45 g/mol, XLogP of -0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate is sourced from PubChem (CID 135777631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).