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

C42H54GdN5O7S — CID 71533914

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

2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(7-tritylsulfanylheptylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 71533914) has the molecular formula C42H54GdN5O7S and a molecular weight of 930.24 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(7-tritylsulfanylheptylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(7-tritylsulfanylheptylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• PubChem CID: 71533914
• Molecular Formula: C42H54GdN5O7S
• Molecular Weight: 930.24 g/mol
• Exact Mass: 930.30
• IUPAC Name: 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(7-tritylsulfanylheptylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• SMILES: O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCCCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(CC(=O)[O-])CC1.[Gd+3]
• InChI: InChI=1S/C42H57N5O7S.Gd/c48-38(31-44-22-24-45(32-39(49)50)26-28-47(34-41(53)54)29-27-46(25-23-44)33-40(51)52)43-21-13-2-1-3-14-30-55-42(35-15-7-4-8-16-35,36-17-9-5-10-18-36)37-19-11-6-12-20-37;/h4-12,15-20H,1-3,13-14,21-34H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54);/q;+3/p-3
• InChIKey: RHOPCPSBNLBDTO-UHFFFAOYSA-K
• XLogP: 0.25
• TPSA: 162.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.24
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(7-tritylsulfanylheptylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 71533914) is 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(7-tritylsulfanylheptylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

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

The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(7-tritylsulfanylheptylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCCCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(CC(=O)[O-])CC1.[Gd+3].

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

The InChIKey is RHOPCPSBNLBDTO-UHFFFAOYSA-K. The full InChI is InChI=1S/C42H57N5O7S.Gd/c48-38(31-44-22-24-45(32-39(49)50)26-28-47(34-41(53)54)29-27-46(25-23-44)33-40(51)52)43-21-13-2-1-3-14-30-55-42(35-15-7-4-8-16-35,36-17-9-5-10-18-36)37-19-11-6-12-20-37;/h4-12,15-20H,1-3,13-14,21-34H2,(H,43,48)(H,49,50)(H,51,52)(H,53,54);/q;+3/p-3.

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

2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(7-tritylsulfanylheptylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 930.24 g/mol, XLogP of 0.25, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(7-tritylsulfanylheptylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 71533914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).