2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C22H41N5O10 — CID 170919579

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170919579) has the molecular formula C22H41N5O10 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170919579
• Molecular Formula: C22H41N5O10
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.29
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCO)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C22H41N5O10/c28-10-12-37-14-13-36-11-1-23-19(29)15-24-2-4-25(16-20(30)31)6-8-27(18-22(34)35)9-7-26(5-3-24)17-21(32)33/h28H,1-18H2,(H,23,29)(H,30,31)(H,32,33)(H,34,35)
• InChIKey: FFLAERJNHHFNAT-UHFFFAOYSA-N
• XLogP: -3.40
• TPSA: 192.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170919579) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCO)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is FFLAERJNHHFNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O10/c28-10-12-37-14-13-36-11-1-23-19(29)15-24-2-4-25(16-20(30)31)6-8-27(18-22(34)35)9-7-26(5-3-24)17-21(32)33/h28H,1-18H2,(H,23,29)(H,30,31)(H,32,33)(H,34,35).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 535.60 g/mol, XLogP of -3.40, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170919579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).