2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C47H92N5O13P — CID 73427045

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 73427045) has the molecular formula C47H92N5O13P and a molecular weight of 966.25 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 73427045
• Molecular Formula: C47H92N5O13P
• Molecular Weight: 966.25 g/mol
• Exact Mass: 965.64
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCCCCCCCCCCOCC(COP(=O)(O)OCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)OCCCCCCCCCCCCC
• InChI: InChI=1S/C47H92N5O13P/c1-3-5-7-9-11-13-15-17-19-21-23-34-62-41-43(63-35-24-22-20-18-16-14-12-10-8-6-4-2)42-65-66(60,61)64-36-25-48-44(53)37-49-26-28-50(38-45(54)55)30-32-52(40-47(58)59)33-31-51(29-27-49)39-46(56)57/h43H,3-42H2,1-2H3,(H,48,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)
• InChIKey: ZNCKAOCORHLHIQ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 228.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.25
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 73427045) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-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-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCCCCCCCCCOCC(COP(=O)(O)OCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)OCCCCCCCCCCCCC.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is ZNCKAOCORHLHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92N5O13P/c1-3-5-7-9-11-13-15-17-19-21-23-34-62-41-43(63-35-24-22-20-18-16-14-12-10-8-6-4-2)42-65-66(60,61)64-36-25-48-44(53)37-49-26-28-50(38-45(54)55)30-32-52(40-47(58)59)33-31-51(29-27-49)39-46(56)57/h43H,3-42H2,1-2H3,(H,48,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 966.25 g/mol, XLogP of 6.74, 42 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2,3-di(tridecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 73427045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).