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

C27H37GdN6O12 — CID 134540778

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

2-[4,7-bis(carboxylatomethyl)-10-[2-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 134540778) has the molecular formula C27H37GdN6O12 and a molecular weight of 794.87 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-[2-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxylatomethyl)-10-[2-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• PubChem CID: 134540778
• Molecular Formula: C27H37GdN6O12
• Molecular Weight: 794.87 g/mol
• Exact Mass: 795.17
• IUPAC Name: 2-[4,7-bis(carboxylatomethyl)-10-[2-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• SMILES: COCCN(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
• InChI: InChI=1S/C27H40N6O12.Gd/c1-44-15-14-32(20-27(41)45-22-4-2-21(3-5-22)33(42)43)23(34)16-28-6-8-29(17-24(35)36)10-12-31(19-26(39)40)13-11-30(9-7-28)18-25(37)38;/h2-5H,6-20H2,1H3,(H,35,36)(H,37,38)(H,39,40);/q;+3/p-3
• InChIKey: CXWAKJCGYSBVQS-UHFFFAOYSA-K
• XLogP: -5.55
• TPSA: 232.33 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.87
LogP ≤ 5	-5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 134540778) is 2-[4,7-bis(carboxylatomethyl)-10-[2-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

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

The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-[2-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is COCCN(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=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-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The InChIKey is CXWAKJCGYSBVQS-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H40N6O12.Gd/c1-44-15-14-32(20-27(41)45-22-4-2-21(3-5-22)33(42)43)23(34)16-28-6-8-29(17-24(35)36)10-12-31(19-26(39)40)13-11-30(9-7-28)18-25(37)38;/h2-5H,6-20H2,1H3,(H,35,36)(H,37,38)(H,39,40);/q;+3/p-3.

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

2-[4,7-bis(carboxylatomethyl)-10-[2-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 794.87 g/mol, XLogP of -5.55, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxylatomethyl)-10-[2-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 134540778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).