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

C61H118N10O26 — CID 135134715

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

7-[3-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]-2-hydroxypropyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (PubChem CID 135134715) has the molecular formula C61H118N10O26 and a molecular weight of 1407.66 g/mol. Its IUPAC name is 7-[3-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]-2-hydroxypropyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]-2-hydroxypropyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
• PubChem CID: 135134715
• Molecular Formula: C61H118N10O26
• Molecular Weight: 1407.66 g/mol
• Exact Mass: 1406.82
• IUPAC Name: 7-[3-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]-2-hydroxypropyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
• SMILES: COCCOCCOCC(COCCOCCOC)N(CCN(CC(O)CN1CCN(CC(=O)O)CCN(C(=O)O)CCN(CC(=O)O)CC1)C(COCCOCCOC)COCCOCCOC)CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C61H118N10O26/c1-86-23-27-90-31-35-94-48-52(49-95-36-32-91-28-24-87-2)70(41-54(72)39-62-5-9-64(43-56(74)75)13-15-66(45-58(78)79)16-14-65(10-6-62)44-57(76)77)21-22-71(53(50-96-37-33-92-29-25-88-3)51-97-38-34-93-30-26-89-4)42-55(73)40-63-7-11-67(46-59(80)81)17-19-69(61(84)85)20-18-68(12-8-63)47-60(82)83/h52-55,72-73H,5-51H2,1-4H3,(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)
• InChIKey: FWWHVHAXSKTLAB-UHFFFAOYSA-N
• XLogP: -4.69
• TPSA: 407.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 55
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.66
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[3-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]-2-hydroxypropyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (CID 135134715) is 7-[3-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]-2-hydroxypropyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.

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

The canonical SMILES for 7-[3-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]-2-hydroxypropyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is COCCOCCOCC(COCCOCCOC)N(CCN(CC(O)CN1CCN(CC(=O)O)CCN(C(=O)O)CCN(CC(=O)O)CC1)C(COCCOCCOC)COCCOCCOC)CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

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

The InChIKey is FWWHVHAXSKTLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H118N10O26/c1-86-23-27-90-31-35-94-48-52(49-95-36-32-91-28-24-87-2)70(41-54(72)39-62-5-9-64(43-56(74)75)13-15-66(45-58(78)79)16-14-65(10-6-62)44-57(76)77)21-22-71(53(50-96-37-33-92-29-25-88-3)51-97-38-34-93-30-26-89-4)42-55(73)40-63-7-11-67(46-59(80)81)17-19-69(61(84)85)20-18-68(12-8-63)47-60(82)83/h52-55,72-73H,5-51H2,1-4H3,(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85).

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

7-[3-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]-2-hydroxypropyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid has a molecular weight of 1407.66 g/mol, XLogP of -4.69, 55 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]-2-hydroxypropyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is sourced from PubChem (CID 135134715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).