bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate

C15H14F3N5O7 — CID 165174551

IUPACbis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
SMILESO=C(O)C[NH+](CC(=O)O)Cc1ccc(-c2nncnn2)cc1O.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H13N5O5.C2HF3O2/c19-10-3-8(13-16-14-7-15-17-13)1-2-9(10)4-18(5-11(20)21)6-12(22)23;3-2(4,5)1(6)7/h1-3,7,19H,4-6H2,(H,20,21)(H,22,23);(H,6,7)
InChIKeyHIFRCZBFCTURLM-UHFFFAOYSA-N
MW433.30 g/mol
LogP-2.51
Rot. Bonds7

About bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate

bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate (PubChem CID 165174551) has the molecular formula C15H14F3N5O7 and a molecular weight of 433.30 g/mol. Its IUPAC name is bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
PubChem CID165174551
Molecular FormulaC15H14F3N5O7
Molecular Weight433.30 g/mol
Exact Mass433.08
IUPAC Namebis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
SMILESO=C(O)C[NH+](CC(=O)O)Cc1ccc(-c2nncnn2)cc1O.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H13N5O5.C2HF3O2/c19-10-3-8(13-16-14-7-15-17-13)1-2-9(10)4-18(5-11(20)21)6-12(22)23;3-2(4,5)1(6)7/h1-3,7,19H,4-6H2,(H,20,21)(H,22,23);(H,6,7)
InChIKeyHIFRCZBFCTURLM-UHFFFAOYSA-N
XLogP-2.51
TPSA190.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate (CID 165174551) is bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate is O=C(O)C[NH+](CC(=O)O)Cc1ccc(-c2nncnn2)cc1O.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is HIFRCZBFCTURLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5.C2HF3O2/c19-10-3-8(13-16-14-7-15-17-13)1-2-9(10)4-18(5-11(20)21)6-12(22)23;3-2(4,5)1(6)7/h1-3,7,19H,4-6H2,(H,20,21)(H,22,23);(H,6,7).
What are the key properties of bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 433.30 g/mol, XLogP of -2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carboxymethyl)-[[2-hydroxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 165174551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).