7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid

C37H66N10O18 — CID 129231898

About 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid

7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid (PubChem CID 129231898) has the molecular formula C37H66N10O18 and a molecular weight of 938.99 g/mol. Its IUPAC name is 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
• PubChem CID: 129231898
• Molecular Formula: C37H66N10O18
• Molecular Weight: 938.99 g/mol
• Exact Mass: 938.46
• IUPAC Name: 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(C(=O)O)CCN(CC(O)CN(CCN(CC(=O)O)CC(O)CN2CCN(CC(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC2)CC(=O)O)CC1
• InChI: InChI=1S/C37H66N10O18/c48-28(19-38-1-3-40(23-30(50)51)5-6-42(25-32(54)55)11-15-45(13-9-38)35(60)61)21-43(26-33(56)57)7-8-44(27-34(58)59)22-29(49)20-39-2-4-41(24-31(52)53)12-16-47(37(64)65)18-17-46(14-10-39)36(62)63/h28-29,48-49H,1-27H2,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
• InChIKey: JRTLVMUHQQGXGM-UHFFFAOYSA-N
• XLogP: -4.79
• TPSA: 371.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.99
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?

The IUPAC name of 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid (CID 129231898) is 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid.

What is the SMILES notation for 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?

The canonical SMILES for 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid is O=C(O)CN1CCN(CC(=O)O)CCN(C(=O)O)CCN(CC(O)CN(CCN(CC(=O)O)CC(O)CN2CCN(CC(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC2)CC(=O)O)CC1.

What is the InChIKey of 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?

The InChIKey is JRTLVMUHQQGXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66N10O18/c48-28(19-38-1-3-40(23-30(50)51)5-6-42(25-32(54)55)11-15-45(13-9-38)35(60)61)21-43(26-33(56)57)7-8-44(27-34(58)59)22-29(49)20-39-2-4-41(24-31(52)53)12-16-47(37(64)65)18-17-46(14-10-39)36(62)63/h28-29,48-49H,1-27H2,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65).

What are the key properties of 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid?

7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid has a molecular weight of 938.99 g/mol, XLogP of -4.79, 21 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2-[[3-[4-carboxy-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxypropyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid is sourced from PubChem (CID 129231898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).