1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid

C18H26ClF3N3O13+ — CID 144889975

IUPAC1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid
SMILESCC(ON)OC(=O)C1=Cc2c(cc(C(O)(O)O)c(Cl)c2C(O)(O)O)OC1C(F)(F)F.CNCC(=O)O.[NH3+]O
InChIInChI=1S/C15H15ClF3NO10.C3H7NO2.H4NO/c1-4(30-20)28-12(21)6-2-5-8(29-11(6)13(17,18)19)3-7(14(22,23)24)10(16)9(5)15(25,26)27;1-4-2-3(5)6;1-2/h2-4,11,22-27H,20H2,1H3;4H,2H2,1H3,(H,5,6);2H,1H3/q;;+1
InChIKeyMRITXLNNAMGLJG-UHFFFAOYSA-N
MW584.86 g/mol
LogP-3.09
Rot. Bonds7

About 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid

1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid (PubChem CID 144889975) has the molecular formula C18H26ClF3N3O13+ and a molecular weight of 584.86 g/mol. Its IUPAC name is 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid.

Molecular Properties

Compound Name1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid
PubChem CID144889975
Molecular FormulaC18H26ClF3N3O13+
Molecular Weight584.86 g/mol
Exact Mass584.11
IUPAC Name1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid
SMILESCC(ON)OC(=O)C1=Cc2c(cc(C(O)(O)O)c(Cl)c2C(O)(O)O)OC1C(F)(F)F.CNCC(=O)O.[NH3+]O
InChIInChI=1S/C15H15ClF3NO10.C3H7NO2.H4NO/c1-4(30-20)28-12(21)6-2-5-8(29-11(6)13(17,18)19)3-7(14(22,23)24)10(16)9(5)15(25,26)27;1-4-2-3(5)6;1-2/h2-4,11,22-27H,20H2,1H3;4H,2H2,1H3,(H,5,6);2H,1H3/q;;+1
InChIKeyMRITXLNNAMGLJG-UHFFFAOYSA-N
XLogP-3.09
TPSA289.36 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.86
LogP ≤ 5-3.09
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid?
The IUPAC name of 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid (CID 144889975) is 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid.
What is the SMILES notation for 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid?
The canonical SMILES for 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid is CC(ON)OC(=O)C1=Cc2c(cc(C(O)(O)O)c(Cl)c2C(O)(O)O)OC1C(F)(F)F.CNCC(=O)O.[NH3+]O.
What is the InChIKey of 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid?
The InChIKey is MRITXLNNAMGLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO10.C3H7NO2.H4NO/c1-4(30-20)28-12(21)6-2-5-8(29-11(6)13(17,18)19)3-7(14(22,23)24)10(16)9(5)15(25,26)27;1-4-2-3(5)6;1-2/h2-4,11,22-27H,20H2,1H3;4H,2H2,1H3,(H,5,6);2H,1H3/q;;+1.
What are the key properties of 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid?
1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid has a molecular weight of 584.86 g/mol, XLogP of -3.09, 7 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid is sourced from PubChem (CID 144889975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).