9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid

C42H75N5O16 — CID 58232780

About 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid

9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid (PubChem CID 58232780) has the molecular formula C42H75N5O16 and a molecular weight of 906.08 g/mol. Its IUPAC name is 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid.

Molecular Properties

• Compound Name: 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid
• PubChem CID: 58232780
• Molecular Formula: C42H75N5O16
• Molecular Weight: 906.08 g/mol
• Exact Mass: 905.52
• IUPAC Name: 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid
• SMILES: CCOCCOCCCN(CC(=O)CCCCOCCOCCOCCCCC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)=O
• InChI: InChI=1S/C42H75N5O16/c1-3-59-25-26-62-24-8-13-47(35(2)48)31-37(50)10-5-7-23-61-28-30-63-29-27-60-22-6-4-9-36(49)11-12-38(42(57)58)46-20-18-44(33-40(53)54)16-14-43(32-39(51)52)15-17-45(19-21-46)34-41(55)56/h38H,3-34H2,1-2H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)
• InChIKey: MEAUPAYDKBPKID-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 262.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.08
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	4
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 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid?

The IUPAC name of 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid (CID 58232780) is 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid.

What is the SMILES notation for 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid?

The canonical SMILES for 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid is CCOCCOCCCN(CC(=O)CCCCOCCOCCOCCCCC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)=O.

What is the InChIKey of 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid?

The InChIKey is MEAUPAYDKBPKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H75N5O16/c1-3-59-25-26-62-24-8-13-47(35(2)48)31-37(50)10-5-7-23-61-28-30-63-29-27-60-22-6-4-9-36(49)11-12-38(42(57)58)46-20-18-44(33-40(53)54)16-14-43(32-39(51)52)15-17-45(19-21-46)34-41(55)56/h38H,3-34H2,1-2H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58).

What are the key properties of 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid?

9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid has a molecular weight of 906.08 g/mol, XLogP of 0.52, 37 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid is sourced from PubChem (CID 58232780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).