2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium

C18H34GdN10O4 — CID 59766032

About 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium

2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium (PubChem CID 59766032) has the molecular formula C18H34GdN10O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium.

Molecular Properties

• Compound Name: 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium
• PubChem CID: 59766032
• Molecular Formula: C18H34GdN10O4
• Molecular Weight: 611.79 g/mol
• Exact Mass: 612.20
• IUPAC Name: 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium
• SMILES: CC(=O)CN1CCN(CC(N)=O)CCN(CC(=O)NCN=[N+]=[N-])CCN(CC(N)=O)CC1.[Gd]
• InChI: InChI=1S/C18H34N10O4.Gd/c1-15(29)10-25-2-4-26(11-16(19)30)6-8-28(13-18(32)22-14-23-24-21)9-7-27(5-3-25)12-17(20)31;/h2-14H2,1H3,(H2,19,30)(H2,20,31)(H,22,32)
• InChIKey: WDZZGJQHNVPCHI-UHFFFAOYSA-N
• XLogP: -2.85
• TPSA: 194.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium?

The IUPAC name of 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium (CID 59766032) is 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium.

What is the SMILES notation for 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium?

The canonical SMILES for 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium is CC(=O)CN1CCN(CC(N)=O)CCN(CC(=O)NCN=[N+]=[N-])CCN(CC(N)=O)CC1.[Gd].

What is the InChIKey of 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium?

The InChIKey is WDZZGJQHNVPCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N10O4.Gd/c1-15(29)10-25-2-4-26(11-16(19)30)6-8-28(13-18(32)22-14-23-24-21)9-7-27(5-3-25)12-17(20)31;/h2-14H2,1H3,(H2,19,30)(H2,20,31)(H,22,32);.

What are the key properties of 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium?

2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium has a molecular weight of 611.79 g/mol, XLogP of -2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium is sourced from PubChem (CID 59766032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).