2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C20H36N8O8 — CID 170919570

About 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170919570) has the molecular formula C20H36N8O8 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170919570
• Molecular Formula: C20H36N8O8
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: [N-]=[N+]=NCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C20H36N8O8/c21-24-23-2-12-36-11-1-22-17(29)13-25-3-5-26(14-18(30)31)7-9-28(16-20(34)35)10-8-27(6-4-25)15-19(32)33/h1-16H2,(H,22,29)(H,30,31)(H,32,33)(H,34,35)
• InChIKey: XYXKEMVTQKGTBW-UHFFFAOYSA-N
• XLogP: -2.10
• TPSA: 211.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170919570) is 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [N-]=[N+]=NCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is XYXKEMVTQKGTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N8O8/c21-24-23-2-12-36-11-1-22-17(29)13-25-3-5-26(14-18(30)31)7-9-28(16-20(34)35)10-8-27(6-4-25)15-19(32)33/h1-16H2,(H,22,29)(H,30,31)(H,32,33)(H,34,35).

What are the key properties of 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 516.56 g/mol, XLogP of -2.10, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170919570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).