sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate

C16H10Br2N5NaO2 — CID 101410449

IUPACsodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate
SMILESO=C([O-])c1nc(Nc2ccc(Br)cc2)nc(Nc2ccc(Br)cc2)n1.[Na+]
InChIInChI=1S/C16H11Br2N5O2.Na/c17-9-1-5-11(6-2-9)19-15-21-13(14(24)25)22-16(23-15)20-12-7-3-10(18)4-8-12;/h1-8H,(H,24,25)(H2,19,20,21,22,23);/q;+1/p-1
InChIKeyPZQMMSFMQXSRKK-UHFFFAOYSA-M
MW487.09 g/mol
LogP0.25
Rot. Bonds5

About sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate

sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate (PubChem CID 101410449) has the molecular formula C16H10Br2N5NaO2 and a molecular weight of 487.09 g/mol. Its IUPAC name is sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate.

Molecular Properties

Compound Namesodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate
PubChem CID101410449
Molecular FormulaC16H10Br2N5NaO2
Molecular Weight487.09 g/mol
Exact Mass484.91
IUPAC Namesodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate
SMILESO=C([O-])c1nc(Nc2ccc(Br)cc2)nc(Nc2ccc(Br)cc2)n1.[Na+]
InChIInChI=1S/C16H11Br2N5O2.Na/c17-9-1-5-11(6-2-9)19-15-21-13(14(24)25)22-16(23-15)20-12-7-3-10(18)4-8-12;/h1-8H,(H,24,25)(H2,19,20,21,22,23);/q;+1/p-1
InChIKeyPZQMMSFMQXSRKK-UHFFFAOYSA-M
XLogP0.25
TPSA102.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.09
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate?
The IUPAC name of sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate (CID 101410449) is sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate.
What is the SMILES notation for sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate?
The canonical SMILES for sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate is O=C([O-])c1nc(Nc2ccc(Br)cc2)nc(Nc2ccc(Br)cc2)n1.[Na+].
What is the InChIKey of sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate?
The InChIKey is PZQMMSFMQXSRKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11Br2N5O2.Na/c17-9-1-5-11(6-2-9)19-15-21-13(14(24)25)22-16(23-15)20-12-7-3-10(18)4-8-12;/h1-8H,(H,24,25)(H2,19,20,21,22,23);/q;+1/p-1.
What are the key properties of sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate?
sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate has a molecular weight of 487.09 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,6-bis(4-bromoanilino)-1,3,5-triazine-2-carboxylate is sourced from PubChem (CID 101410449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).