2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C50H96N10O20 — CID 135134723

About 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 135134723) has the molecular formula C50H96N10O20 and a molecular weight of 1157.37 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 135134723
• Molecular Formula: C50H96N10O20
• Molecular Weight: 1157.37 g/mol
• Exact Mass: 1156.68
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: COCCOCCOCCN(CCN(CCOCCOCCOC)CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C50H96N10O20/c1-75-25-27-79-31-29-77-23-21-59(35-43(61)33-51-3-7-53(37-45(63)64)11-15-57(41-49(71)72)16-12-54(8-4-51)38-46(65)66)19-20-60(22-24-78-30-32-80-28-26-76-2)36-44(62)34-52-5-9-55(39-47(67)68)13-17-58(42-50(73)74)18-14-56(10-6-52)40-48(69)70/h43-44,61-62H,3-42H2,1-2H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)
• InChIKey: QNUKRORLQKSMPO-UHFFFAOYSA-N
• XLogP: -5.38
• TPSA: 352.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.37
LogP ≤ 5	-5.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 135134723) is 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COCCOCCOCCN(CCN(CCOCCOCCOC)CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is QNUKRORLQKSMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96N10O20/c1-75-25-27-79-31-29-77-23-21-59(35-43(61)33-51-3-7-53(37-45(63)64)11-15-57(41-49(71)72)16-12-54(8-4-51)38-46(65)66)19-20-60(22-24-78-30-32-80-28-26-76-2)36-44(62)34-52-5-9-55(39-47(67)68)13-17-58(42-50(73)74)18-14-56(10-6-52)40-48(69)70/h43-44,61-62H,3-42H2,1-2H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1157.37 g/mol, XLogP of -5.38, 41 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 135134723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).