2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+)

C21H27GdN4O6 — CID 140538694

About 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+)

2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+) (PubChem CID 140538694) has the molecular formula C21H27GdN4O6 and a molecular weight of 588.72 g/mol. Its IUPAC name is 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+)
• PubChem CID: 140538694
• Molecular Formula: C21H27GdN4O6
• Molecular Weight: 588.72 g/mol
• Exact Mass: 589.12
• IUPAC Name: 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+)
• SMILES: O=C([O-])CN1CCN(CC(=O)[O-])C2CCCCC2N(CC(=O)[O-])Cc2cccc(n2)C1.[Gd+3]
• InChI: InChI=1S/C21H30N4O6.Gd/c26-19(27)12-23-8-9-24(13-20(28)29)17-6-1-2-7-18(17)25(14-21(30)31)11-16-5-3-4-15(10-23)22-16;/h3-5,17-18H,1-2,6-14H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3
• InChIKey: HEVMASCAPLRVOX-UHFFFAOYSA-K
• XLogP: -3.44
• TPSA: 143.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+)?

The IUPAC name of 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+) (CID 140538694) is 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+).

What is the SMILES notation for 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+)?

The canonical SMILES for 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+) is O=C([O-])CN1CCN(CC(=O)[O-])C2CCCCC2N(CC(=O)[O-])Cc2cccc(n2)C1.[Gd+3].

What is the InChIKey of 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+)?

The InChIKey is HEVMASCAPLRVOX-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H30N4O6.Gd/c26-19(27)12-23-8-9-24(13-20(28)29)17-6-1-2-7-18(17)25(14-21(30)31)11-16-5-3-4-15(10-23)22-16;/h3-5,17-18H,1-2,6-14H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3.

What are the key properties of 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+)?

2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+) has a molecular weight of 588.72 g/mol, XLogP of -3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,10-bis(carboxylatomethyl)-3,10,13,19-tetrazatricyclo[13.3.1.04,9]nonadeca-1(18),15(19),16-trien-13-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 140538694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).