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

C20H36GdN5O7 — CID 71535553

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

2-[4,7-bis(carboxylatomethyl)-10-[2-oxido-3-(trimethylazaniumyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 71535553) has the molecular formula C20H36GdN5O7 and a molecular weight of 615.79 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-[2-oxido-3-(trimethylazaniumyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxylatomethyl)-10-[2-oxido-3-(trimethylazaniumyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• PubChem CID: 71535553
• Molecular Formula: C20H36GdN5O7
• Molecular Weight: 615.79 g/mol
• Exact Mass: 616.19
• IUPAC Name: 2-[4,7-bis(carboxylatomethyl)-10-[2-oxido-3-(trimethylazaniumyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• SMILES: C[N+](C)(C)CC([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
• InChI: InChI=1S/C20H39N5O7.Gd/c1-25(2,3)16-17(26)12-21-4-6-22(13-18(27)28)8-10-24(15-20(31)32)11-9-23(7-5-21)14-19(29)30;/h17H,4-16H2,1-3H3,(H,27,28)(H,29,30)(H,31,32);/q;+3/p-3
• InChIKey: XOEVXHHXLMQCIS-UHFFFAOYSA-K
• XLogP: -7.11
• TPSA: 156.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.79
LogP ≤ 5	-7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-oxido-3-(trimethylazaniumyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 71535553) is 2-[4,7-bis(carboxylatomethyl)-10-[2-oxido-3-(trimethylazaniumyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

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

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

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

The InChIKey is XOEVXHHXLMQCIS-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H39N5O7.Gd/c1-25(2,3)16-17(26)12-21-4-6-22(13-18(27)28)8-10-24(15-20(31)32)11-9-23(7-5-21)14-19(29)30;/h17H,4-16H2,1-3H3,(H,27,28)(H,29,30)(H,31,32);/q;+3/p-3.

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

2-[4,7-bis(carboxylatomethyl)-10-[2-oxido-3-(trimethylazaniumyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 615.79 g/mol, XLogP of -7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxylatomethyl)-10-[2-oxido-3-(trimethylazaniumyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 71535553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).