2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C36H59N4O14- — CID 171065610

About 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 171065610) has the molecular formula C36H59N4O14- and a molecular weight of 771.88 g/mol. Its IUPAC name is 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 171065610
• Molecular Formula: C36H59N4O14-
• Molecular Weight: 771.88 g/mol
• Exact Mass: 771.40
• IUPAC Name: 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CCOCCOCCOc1cc(CC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)OC)CC2)cc(OCCOCCOCC)c1
• InChI: InChI=1S/C36H60N4O14/c1-4-49-14-16-51-18-20-53-30-22-29(23-31(25-30)54-21-19-52-17-15-50-5-2)24-32(36(46)47)40-12-10-38(27-34(43)44)7-6-37(26-33(41)42)8-9-39(11-13-40)28-35(45)48-3/h22-23,25,32H,4-21,24,26-28H2,1-3H3,(H,41,42)(H,43,44)(H,46,47)/p-1
• InChIKey: IVTUMHOESLDNEY-UHFFFAOYSA-M
• XLogP: -1.22
• TPSA: 209.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.88
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 171065610) is 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCOCCOCCOc1cc(CC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)OC)CC2)cc(OCCOCCOCC)c1.

What is the InChIKey of 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is IVTUMHOESLDNEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H60N4O14/c1-4-49-14-16-51-18-20-53-30-22-29(23-31(25-30)54-21-19-52-17-15-50-5-2)24-32(36(46)47)40-12-10-38(27-34(43)44)7-6-37(26-33(41)42)8-9-39(11-13-40)28-35(45)48-3/h22-23,25,32H,4-21,24,26-28H2,1-3H3,(H,41,42)(H,43,44)(H,46,47)/p-1.

What are the key properties of 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 771.88 g/mol, XLogP of -1.22, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[3,5-bis[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-carboxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 171065610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).