2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+)

C24H30LuN5O8S — CID 169021424

About 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+)

2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+) (PubChem CID 169021424) has the molecular formula C24H30LuN5O8S and a molecular weight of 723.56 g/mol. Its IUPAC name is 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+).

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+)
• PubChem CID: 169021424
• Molecular Formula: C24H30LuN5O8S
• Molecular Weight: 723.56 g/mol
• Exact Mass: 723.12
• IUPAC Name: 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+)
• SMILES: N#CSc1ccc(CC2CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN2CC(=O)O)cc1.[Lu+3]
• InChI: InChI=1S/C24H33N5O8S.Lu/c25-17-38-20-3-1-18(2-4-20)11-19-12-28(15-23(34)35)8-7-26(13-21(30)31)5-6-27(14-22(32)33)9-10-29(19)16-24(36)37;/h1-4,19H,5-16H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37);/q;+3/p-3
• InChIKey: ZTVUQFAZVNWGFR-UHFFFAOYSA-K
• XLogP: -4.27
• TPSA: 194.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.56
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+)?

The IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+) (CID 169021424) is 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+).

What is the SMILES notation for 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+)?

The canonical SMILES for 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+) is N#CSc1ccc(CC2CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN2CC(=O)O)cc1.[Lu+3].

What is the InChIKey of 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+)?

The InChIKey is ZTVUQFAZVNWGFR-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H33N5O8S.Lu/c25-17-38-20-3-1-18(2-4-20)11-19-12-28(15-23(34)35)8-7-26(13-21(30)31)5-6-27(14-22(32)33)9-10-29(19)16-24(36)37;/h1-4,19H,5-16H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37);/q;+3/p-3.

What are the key properties of 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+)?

2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+) has a molecular weight of 723.56 g/mol, XLogP of -4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+) is sourced from PubChem (CID 169021424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).