bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium

C16H19FN5O5+ — CID 171606873

IUPACbis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium
SMILESC[N+](CC(=O)O)(CC(=O)O)Cc1ccc(-c2nncnn2)cc1OCCF
InChIInChI=1S/C16H18FN5O5/c1-22(8-14(23)24,9-15(25)26)7-12-3-2-11(6-13(12)27-5-4-17)16-20-18-10-19-21-16/h2-3,6,10H,4-5,7-9H2,1H3,(H-,23,24,25,26)/p+1
InChIKeyMCOWEFUGQOXQDP-UHFFFAOYSA-O
MW380.36 g/mol
LogP0.40
Rot. Bonds10

About bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium

bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium (PubChem CID 171606873) has the molecular formula C16H19FN5O5+ and a molecular weight of 380.36 g/mol. Its IUPAC name is bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium.

Molecular Properties

Compound Namebis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium
PubChem CID171606873
Molecular FormulaC16H19FN5O5+
Molecular Weight380.36 g/mol
Exact Mass380.14
IUPAC Namebis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium
SMILESC[N+](CC(=O)O)(CC(=O)O)Cc1ccc(-c2nncnn2)cc1OCCF
InChIInChI=1S/C16H18FN5O5/c1-22(8-14(23)24,9-15(25)26)7-12-3-2-11(6-13(12)27-5-4-17)16-20-18-10-19-21-16/h2-3,6,10H,4-5,7-9H2,1H3,(H-,23,24,25,26)/p+1
InChIKeyMCOWEFUGQOXQDP-UHFFFAOYSA-O
XLogP0.40
TPSA135.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium?
The IUPAC name of bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium (CID 171606873) is bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium.
What is the SMILES notation for bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium?
The canonical SMILES for bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium is C[N+](CC(=O)O)(CC(=O)O)Cc1ccc(-c2nncnn2)cc1OCCF.
What is the InChIKey of bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium?
The InChIKey is MCOWEFUGQOXQDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18FN5O5/c1-22(8-14(23)24,9-15(25)26)7-12-3-2-11(6-13(12)27-5-4-17)16-20-18-10-19-21-16/h2-3,6,10H,4-5,7-9H2,1H3,(H-,23,24,25,26)/p+1.
What are the key properties of bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium?
bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium has a molecular weight of 380.36 g/mol, XLogP of 0.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carboxymethyl)-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-methylazanium is sourced from PubChem (CID 171606873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).