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

C16H16F3N5O7 — CID 165174554

IUPACbis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
SMILESCOc1cc(-c2nncnn2)ccc1C[NH+](CC(=O)O)CC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H15N5O5.C2HF3O2/c1-24-11-4-9(14-17-15-8-16-18-14)2-3-10(11)5-19(6-12(20)21)7-13(22)23;3-2(4,5)1(6)7/h2-4,8H,5-7H2,1H3,(H,20,21)(H,22,23);(H,6,7)
InChIKeyAOMQPPGPUHRGJJ-UHFFFAOYSA-N
MW447.33 g/mol
LogP-2.21
Rot. Bonds8

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

bis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate (PubChem CID 165174554) has the molecular formula C16H16F3N5O7 and a molecular weight of 447.33 g/mol. Its IUPAC name is bis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
PubChem CID165174554
Molecular FormulaC16H16F3N5O7
Molecular Weight447.33 g/mol
Exact Mass447.10
IUPAC Namebis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
SMILESCOc1cc(-c2nncnn2)ccc1C[NH+](CC(=O)O)CC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H15N5O5.C2HF3O2/c1-24-11-4-9(14-17-15-8-16-18-14)2-3-10(11)5-19(6-12(20)21)7-13(22)23;3-2(4,5)1(6)7/h2-4,8H,5-7H2,1H3,(H,20,21)(H,22,23);(H,6,7)
InChIKeyAOMQPPGPUHRGJJ-UHFFFAOYSA-N
XLogP-2.21
TPSA179.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of bis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate (CID 165174554) is bis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for bis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for bis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate is COc1cc(-c2nncnn2)ccc1C[NH+](CC(=O)O)CC(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is AOMQPPGPUHRGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5.C2HF3O2/c1-24-11-4-9(14-17-15-8-16-18-14)2-3-10(11)5-19(6-12(20)21)7-13(22)23;3-2(4,5)1(6)7/h2-4,8H,5-7H2,1H3,(H,20,21)(H,22,23);(H,6,7).
What are the key properties of bis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
bis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 447.33 g/mol, XLogP of -2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carboxymethyl)-[[2-methoxy-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 165174554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).