gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid

C44H63F5Gd2N8O20 — CID 162300861

About gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid

gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid (PubChem CID 162300861) has the molecular formula C44H63F5Gd2N8O20 and a molecular weight of 1433.51 g/mol. Its IUPAC name is gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid.

Molecular Properties

• Compound Name: gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid
• PubChem CID: 162300861
• Molecular Formula: C44H63F5Gd2N8O20
• Molecular Weight: 1433.51 g/mol
• Exact Mass: 1434.26
• IUPAC Name: gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid
• SMILES: O=C(O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)O)CCN(CC(=O)O)CC1.[Gd].[Gd]
• InChI: InChI=1S/C25H31F5N4O10.C19H32N4O10.2Gd/c26-19-20(27)22(29)24(23(30)21(19)28)44-18(41)2-1-14(25(42)43)34-9-7-32(12-16(37)38)5-3-31(11-15(35)36)4-6-33(8-10-34)13-17(39)40;24-15(25)2-1-14(19(32)33)23-9-7-21(12-17(28)29)5-3-20(11-16(26)27)4-6-22(8-10-23)13-18(30)31;;/h14H,1-13H2,(H,35,36)(H,37,38)(H,39,40)(H,42,43);14H,1-13H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
• InChIKey: AKEWWFIIWGSNJP-UHFFFAOYSA-N
• XLogP: -2.22
• TPSA: 387.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.51
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid?

The IUPAC name of gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid (CID 162300861) is gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid.

What is the SMILES notation for gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid?

The canonical SMILES for gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid is O=C(O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)O)CCN(CC(=O)O)CC1.[Gd].[Gd].

What is the InChIKey of gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid?

The InChIKey is AKEWWFIIWGSNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F5N4O10.C19H32N4O10.2Gd/c26-19-20(27)22(29)24(23(30)21(19)28)44-18(41)2-1-14(25(42)43)34-9-7-32(12-16(37)38)5-3-31(11-15(35)36)4-6-33(8-10-34)13-17(39)40;24-15(25)2-1-14(19(32)33)23-9-7-21(12-17(28)29)5-3-20(11-16(26)27)4-6-22(8-10-23)13-18(30)31;;/h14H,1-13H2,(H,35,36)(H,37,38)(H,39,40)(H,42,43);14H,1-13H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33);;.

What are the key properties of gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid?

gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid has a molecular weight of 1433.51 g/mol, XLogP of -2.22, 23 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid is sourced from PubChem (CID 162300861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).