3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

C34H32HgN4O4 — CID 16684962

About 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid (PubChem CID 16684962) has the molecular formula C34H32HgN4O4 and a molecular weight of 761.24 g/mol. Its IUPAC name is 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid
• PubChem CID: 16684962
• Molecular Formula: C34H32HgN4O4
• Molecular Weight: 761.24 g/mol
• Exact Mass: 762.21
• IUPAC Name: 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid
• SMILES: C=CC1=C(C)/C2=C/c3c(C=C)c(C)c4n3[Hg]n3/c(c(C)c(CCC(=O)O)/c3=C/C3=N/C(=C\4)C(C)=C3CCC(=O)O)=C\C1=N2
• InChI: InChI=1S/C34H34N4O4.Hg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: GLNIESZBUZIDHI-RGGAHWMASA-L
• XLogP: 4.74
• TPSA: 109.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.24
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid?

The IUPAC name of 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid (CID 16684962) is 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid.

What is the SMILES notation for 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid?

The canonical SMILES for 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid is C=CC1=C(C)/C2=C/c3c(C=C)c(C)c4n3[Hg]n3/c(c(C)c(CCC(=O)O)/c3=C/C3=N/C(=C\4)C(C)=C3CCC(=O)O)=C\C1=N2.

What is the InChIKey of 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid?

The InChIKey is GLNIESZBUZIDHI-RGGAHWMASA-L. The full InChI is InChI=1S/C34H34N4O4.Hg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;.

What are the key properties of 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid?

3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid has a molecular weight of 761.24 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-mercurahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid is sourced from PubChem (CID 16684962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).