2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium

C19H23F5N3O8+ — CID 54016099

IUPAC2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium
SMILESO=C(O)CN(CC[N+](CCNCc1c(F)c(F)c(F)c(F)c1F)(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C19H22F5N3O8/c20-15-10(16(21)18(23)19(24)17(15)22)5-25-1-3-27(8-13(32)33,9-14(34)35)4-2-26(6-11(28)29)7-12(30)31/h25H,1-9H2,(H3-,28,29,30,31,32,33,34,35)/p+1
InChIKeyJNUXLDLPAOIDNJ-UHFFFAOYSA-O
MW516.40 g/mol
LogP-0.07
Rot. Bonds16

About 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium

2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium (PubChem CID 54016099) has the molecular formula C19H23F5N3O8+ and a molecular weight of 516.40 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium
PubChem CID54016099
Molecular FormulaC19H23F5N3O8+
Molecular Weight516.40 g/mol
Exact Mass516.14
IUPAC Name2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium
SMILESO=C(O)CN(CC[N+](CCNCc1c(F)c(F)c(F)c(F)c1F)(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C19H22F5N3O8/c20-15-10(16(21)18(23)19(24)17(15)22)5-25-1-3-27(8-13(32)33,9-14(34)35)4-2-26(6-11(28)29)7-12(30)31/h25H,1-9H2,(H3-,28,29,30,31,32,33,34,35)/p+1
InChIKeyJNUXLDLPAOIDNJ-UHFFFAOYSA-O
XLogP-0.07
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium?
The IUPAC name of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium (CID 54016099) is 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium?
The canonical SMILES for 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium is O=C(O)CN(CC[N+](CCNCc1c(F)c(F)c(F)c(F)c1F)(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium?
The InChIKey is JNUXLDLPAOIDNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22F5N3O8/c20-15-10(16(21)18(23)19(24)17(15)22)5-25-1-3-27(8-13(32)33,9-14(34)35)4-2-26(6-11(28)29)7-12(30)31/h25H,1-9H2,(H3-,28,29,30,31,32,33,34,35)/p+1.
What are the key properties of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium?
2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium has a molecular weight of 516.40 g/mol, XLogP of -0.07, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium is sourced from PubChem (CID 54016099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).