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

C39H73N9O17 — CID 135134692

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

4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (PubChem CID 135134692) has the molecular formula C39H73N9O17 and a molecular weight of 940.06 g/mol. Its IUPAC name is 4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
• PubChem CID: 135134692
• Molecular Formula: C39H73N9O17
• Molecular Weight: 940.06 g/mol
• Exact Mass: 939.51
• IUPAC Name: 4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CN(CCOCCOCCO)CC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)O)CC2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C39H73N9O17/c49-18-20-65-22-21-64-19-17-47(26-33(51)24-41-3-6-44(29-36(56)57)11-12-46(31-38(60)61)14-16-48(15-13-41)39(62)63)25-32(50)23-40-1-4-42(27-34(52)53)7-9-45(30-37(58)59)10-8-43(5-2-40)28-35(54)55/h32-33,49-51H,1-31H2,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)
• InChIKey: VZXJTWRVNALREU-UHFFFAOYSA-N
• XLogP: -5.42
• TPSA: 332.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.06
LogP ≤ 5	-5.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (CID 135134692) is 4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.

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

The canonical SMILES for 4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CN(CCOCCOCCO)CC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)O)CC2)CCN(CC(=O)O)CC1.

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

The InChIKey is VZXJTWRVNALREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73N9O17/c49-18-20-65-22-21-64-19-17-47(26-33(51)24-41-3-6-44(29-36(56)57)11-12-46(31-38(60)61)14-16-48(15-13-41)39(62)63)25-32(50)23-40-1-4-42(27-34(52)53)7-9-45(30-37(58)59)10-8-43(5-2-40)28-35(54)55/h32-33,49-51H,1-31H2,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63).

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

4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid has a molecular weight of 940.06 g/mol, XLogP of -5.42, 26 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is sourced from PubChem (CID 135134692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).