2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium

C25H41N4O10Y- — CID 155716047

About 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium

2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium (PubChem CID 155716047) has the molecular formula C25H41N4O10Y- and a molecular weight of 646.53 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium
• PubChem CID: 155716047
• Molecular Formula: C25H41N4O10Y-
• Molecular Weight: 646.53 g/mol
• Exact Mass: 646.19
• IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium
• SMILES: CC(C)C(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(C(CC[C-]=O)C(=O)O)CCN(CC(=O)O)CC1.[Y]
• InChI: InChI=1S/C25H41N4O10.Y/c1-18(2)21(31)6-5-20(25(38)39)29-13-9-26(16-22(32)33)7-11-28(19(24(36)37)4-3-15-30)12-8-27(10-14-29)17-23(34)35;/h18-20H,3-14,16-17H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39);/q-1
• InChIKey: BDIIOONADGRNKJ-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 196.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.53
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium?

The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium (CID 155716047) is 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium.

What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium?

The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium is CC(C)C(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(C(CC[C-]=O)C(=O)O)CCN(CC(=O)O)CC1.[Y].

What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium?

The InChIKey is BDIIOONADGRNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N4O10.Y/c1-18(2)21(31)6-5-20(25(38)39)29-13-9-26(16-22(32)33)7-11-28(19(24(36)37)4-3-15-30)12-8-27(10-14-29)17-23(34)35;/h18-20H,3-14,16-17H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39);/q-1;.

What are the key properties of 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium?

2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium has a molecular weight of 646.53 g/mol, XLogP of -0.82, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium is sourced from PubChem (CID 155716047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).