2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium

C39H65N7O14SY — CID 166501513

About 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium

2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium (PubChem CID 166501513) has the molecular formula C39H65N7O14SY and a molecular weight of 976.96 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium.

Molecular Properties

• Compound Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
• PubChem CID: 166501513
• Molecular Formula: C39H65N7O14SY
• Molecular Weight: 976.96 g/mol
• Exact Mass: 976.34
• IUPAC Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
• SMILES: CCNC(=O)CCOCCOCCOCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.[Y]
• InChI: InChI=1S/C39H65N7O14S.Y/c1-2-40-34(47)7-15-56-17-19-58-21-23-60-24-22-59-20-18-57-16-8-41-39(61)42-32-5-3-31(4-6-32)25-33-26-45(29-37(52)53)12-11-43(27-35(48)49)9-10-44(28-36(50)51)13-14-46(33)30-38(54)55;/h3-6,33H,2,7-30H2,1H3,(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,41,42,61)
• InChIKey: WEDDMLOJMIUQQI-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 261.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.96
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium (CID 166501513) is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium.

What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium is CCNC(=O)CCOCCOCCOCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.[Y].

What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

The InChIKey is WEDDMLOJMIUQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N7O14S.Y/c1-2-40-34(47)7-15-56-17-19-58-21-23-60-24-22-59-20-18-57-16-8-41-39(61)42-32-5-3-31(4-6-32)25-33-26-45(29-37(52)53)12-11-43(27-35(48)49)9-10-44(28-36(50)51)13-14-46(33)30-38(54)55;/h3-6,33H,2,7-30H2,1H3,(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,41,42,61);.

What are the key properties of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium has a molecular weight of 976.96 g/mol, XLogP of -0.95, 30 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium is sourced from PubChem (CID 166501513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).