2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

C18H28GdN5O6S — CID 172813683

About 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 172813683) has the molecular formula C18H28GdN5O6S and a molecular weight of 599.77 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• PubChem CID: 172813683
• Molecular Formula: C18H28GdN5O6S
• Molecular Weight: 599.77 g/mol
• Exact Mass: 600.10
• IUPAC Name: 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• SMILES: O=C([O-])CN1CCN(CCCN=C=S)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
• InChI: InChI=1S/C18H31N5O6S.Gd/c24-16(25)12-21-6-4-20(3-1-2-19-15-30)5-7-22(13-17(26)27)9-11-23(10-8-21)14-18(28)29;/h1-14H2,(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3
• InChIKey: SNJCURGELDMDSQ-UHFFFAOYSA-K
• XLogP: -5.05
• TPSA: 145.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	-5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 172813683) is 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is O=C([O-])CN1CCN(CCCN=C=S)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3].

What is the InChIKey of 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The InChIKey is SNJCURGELDMDSQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H31N5O6S.Gd/c24-16(25)12-21-6-4-20(3-1-2-19-15-30)5-7-22(13-17(26)27)9-11-23(10-8-21)14-18(28)29;/h1-14H2,(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3.

What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 599.77 g/mol, XLogP of -5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxylatomethyl)-10-(3-isothiocyanatopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 172813683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).