2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

C26H51N5O10 — CID 171508120

About 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (PubChem CID 171508120) has the molecular formula C26H51N5O10 and a molecular weight of 593.72 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• PubChem CID: 171508120
• Molecular Formula: C26H51N5O10
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.36
• IUPAC Name: 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• SMILES: CCCOCCOCCOCCNC(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CO
• InChI: InChI=1S/C25H47N5O9.CH4O/c1-2-14-37-16-18-39-19-17-38-15-3-26-23(32)20-28-6-4-27(12-13-31)5-7-29(21-24(33)34)10-11-30(9-8-28)22-25(35)36;1-2/h13H,2-12,14-22H2,1H3,(H,26,32)(H,33,34)(H,35,36);2H,1H3
• InChIKey: ZSESLFBVTBXJNL-UHFFFAOYSA-N
• XLogP: -2.24
• TPSA: 181.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The IUPAC name of 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (CID 171508120) is 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

What is the SMILES notation for 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The canonical SMILES for 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is CCCOCCOCCOCCNC(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CO.

What is the InChIKey of 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The InChIKey is ZSESLFBVTBXJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O9.CH4O/c1-2-14-37-16-18-39-19-17-38-15-3-26-23(32)20-28-6-4-27(12-13-31)5-7-29(21-24(33)34)10-11-30(9-8-28)22-25(35)36;1-2/h13H,2-12,14-22H2,1H3,(H,26,32)(H,33,34)(H,35,36);2H,1H3.

What are the key properties of 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol has a molecular weight of 593.72 g/mol, XLogP of -2.24, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is sourced from PubChem (CID 171508120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).