2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium

C18H29F6N4O8+ — CID 54185530

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium
SMILESO=C(O)CN(CCN(CC[N+](CCNCC(F)(F)F)(CC(=O)O)CC(=O)O)CC(F)(F)F)CC(=O)O
InChIInChI=1S/C18H28F6N4O8/c19-17(20,21)11-25-1-5-28(9-15(33)34,10-16(35)36)6-4-26(12-18(22,23)24)2-3-27(7-13(29)30)8-14(31)32/h25H,1-12H2,(H3-,29,30,31,32,33,34,35,36)/p+1
InChIKeyAPWAGTJTMGYSOD-UHFFFAOYSA-O
MW543.44 g/mol
LogP-0.54
Rot. Bonds19

About 2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium

2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium (PubChem CID 54185530) has the molecular formula C18H29F6N4O8+ and a molecular weight of 543.44 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium
PubChem CID54185530
Molecular FormulaC18H29F6N4O8+
Molecular Weight543.44 g/mol
Exact Mass543.19
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium
SMILESO=C(O)CN(CCN(CC[N+](CCNCC(F)(F)F)(CC(=O)O)CC(=O)O)CC(F)(F)F)CC(=O)O
InChIInChI=1S/C18H28F6N4O8/c19-17(20,21)11-25-1-5-28(9-15(33)34,10-16(35)36)6-4-26(12-18(22,23)24)2-3-27(7-13(29)30)8-14(31)32/h25H,1-12H2,(H3-,29,30,31,32,33,34,35,36)/p+1
InChIKeyAPWAGTJTMGYSOD-UHFFFAOYSA-O
XLogP-0.54
TPSA167.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.44
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium (CID 54185530) is 2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium is O=C(O)CN(CCN(CC[N+](CCNCC(F)(F)F)(CC(=O)O)CC(=O)O)CC(F)(F)F)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The InChIKey is APWAGTJTMGYSOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28F6N4O8/c19-17(20,21)11-25-1-5-28(9-15(33)34,10-16(35)36)6-4-26(12-18(22,23)24)2-3-27(7-13(29)30)8-14(31)32/h25H,1-12H2,(H3-,29,30,31,32,33,34,35,36)/p+1.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium?
2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium has a molecular weight of 543.44 g/mol, XLogP of -0.54, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(2,2,2-trifluoroethyl)amino]ethyl-bis(carboxymethyl)-[2-(2,2,2-trifluoroethylamino)ethyl]azanium is sourced from PubChem (CID 54185530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).