2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C24H27F17N4O9 — CID 22352696

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 22352696) has the molecular formula C24H27F17N4O9 and a molecular weight of 838.46 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 22352696
• Molecular Formula: C24H27F17N4O9
• Molecular Weight: 838.46 g/mol
• Exact Mass: 838.15
• IUPAC Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• SMILES: O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C24H27F17N4O9/c25-17(26,18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41)1-2-42-12(46)7-43(3-5-44(8-13(47)48)9-14(49)50)4-6-45(10-15(51)52)11-16(53)54/h1-11H2,(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)
• InChIKey: NRGPAHOXBFKYBG-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 188.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	838.46
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 22352696) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O.

What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The InChIKey is NRGPAHOXBFKYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F17N4O9/c25-17(26,18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41)1-2-42-12(46)7-43(3-5-44(8-13(47)48)9-14(49)50)4-6-45(10-15(51)52)11-16(53)54/h1-11H2,(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54).

What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 838.46 g/mol, XLogP of 2.75, 25 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 22352696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).