sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide

C24H44IN4NaO8 — CID 23722784

About sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide

sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide (PubChem CID 23722784) has the molecular formula C24H44IN4NaO8 and a molecular weight of 666.53 g/mol. Its IUPAC name is sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide.

Molecular Properties

• Compound Name: sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
• PubChem CID: 23722784
• Molecular Formula: C24H44IN4NaO8
• Molecular Weight: 666.53 g/mol
• Exact Mass: 666.21
• IUPAC Name: sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
• SMILES: CCOC(=O)CN1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1.[I-].[Na+]
• InChI: InChI=1S/C24H44N4O8.HI.Na/c1-5-33-21(29)17-25-9-11-26(18-22(30)34-6-2)13-15-28(20-24(32)36-8-4)16-14-27(12-10-25)19-23(31)35-7-3;;/h5-20H2,1-4H3;1H;/q;;+1/p-1
• InChIKey: AXPDCEXDRFKZSJ-UHFFFAOYSA-M
• XLogP: -6.53
• TPSA: 118.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.53
LogP ≤ 5	-6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide?

The IUPAC name of sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide (CID 23722784) is sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide.

What is the SMILES notation for sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide?

The canonical SMILES for sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide is CCOC(=O)CN1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1.[I-].[Na+].

What is the InChIKey of sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide?

The InChIKey is AXPDCEXDRFKZSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H44N4O8.HI.Na/c1-5-33-21(29)17-25-9-11-26(18-22(30)34-6-2)13-15-28(20-24(32)36-8-4)16-14-27(12-10-25)19-23(31)35-7-3;;/h5-20H2,1-4H3;1H;/q;;+1/p-1.

What are the key properties of sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide?

sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide has a molecular weight of 666.53 g/mol, XLogP of -6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide is sourced from PubChem (CID 23722784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).