2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium

C29H35EuN9O4 — CID 176736772

About 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium

2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium (PubChem CID 176736772) has the molecular formula C29H35EuN9O4 and a molecular weight of 725.62 g/mol. Its IUPAC name is 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium.

Molecular Properties

• Compound Name: 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium
• PubChem CID: 176736772
• Molecular Formula: C29H35EuN9O4
• Molecular Weight: 725.62 g/mol
• Exact Mass: 726.20
• IUPAC Name: 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium
• SMILES: C#Cc1cc2nc(c1)Cn1nncc1-c1cccc(n1)CN1CCN(CC(=O)O)CCN(CCN(CC(=O)O)CC1)C2.[Eu]
• InChI: InChI=1S/C29H35N9O4.Eu/c1-2-22-14-24-18-35-8-12-36(20-28(39)40)10-6-34(7-11-37(13-9-35)21-29(41)42)17-23-4-3-5-26(32-23)27-16-30-33-38(27)19-25(15-22)31-24;/h1,3-5,14-16H,6-13,17-21H2,(H,39,40)(H,41,42)
• InChIKey: XJEKSCBWSUIXPS-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 144.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.62
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium?

The IUPAC name of 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium (CID 176736772) is 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium.

What is the SMILES notation for 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium?

The canonical SMILES for 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium is C#Cc1cc2nc(c1)Cn1nncc1-c1cccc(n1)CN1CCN(CC(=O)O)CCN(CCN(CC(=O)O)CC1)C2.[Eu].

What is the InChIKey of 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium?

The InChIKey is XJEKSCBWSUIXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O4.Eu/c1-2-22-14-24-18-35-8-12-36(20-28(39)40)10-6-34(7-11-37(13-9-35)21-29(41)42)17-23-4-3-5-26(32-23)27-16-30-33-38(27)19-25(15-22)31-24;/h1,3-5,14-16H,6-13,17-21H2,(H,39,40)(H,41,42);.

What are the key properties of 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium?

2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium has a molecular weight of 725.62 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium is sourced from PubChem (CID 176736772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).