3-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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

C34H33F2N5O4Sn — CID 164805842

About 3-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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 164805842) has the molecular formula C34H33F2N5O4Sn and a molecular weight of 732.38 g/mol. Its IUPAC name is 3-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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: 164805842
• Molecular Formula: C34H33F2N5O4Sn
• Molecular Weight: 732.38 g/mol
• Exact Mass: 733.15
• IUPAC Name: 3-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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=N/C1=C\c1c(C)c(C(=C)N)c3n1[Sn](F)(F)n1/c(c(C)c(CCC(=O)O)/c1=C/C1=N/C(=C\3)C(C)=C1CCC(=O)O)=C\2
• InChI: InChI=1S/C34H35N5O4.2FH.Sn/c1-7-21-16(2)24-12-25-17(3)22(8-10-32(40)41)29(37-25)15-30-23(9-11-33(42)43)18(4)26(38-30)14-31-34(20(6)35)19(5)27(39-31)13-28(21)36-24;;;/h7,12-15H,1,6,8-11,35H2,2-5H3,(H4,36,37,38,39,40,41,42,43);2*1H;/q;;;+4/p-4/b24-12-,25-12-,26-14-,27-13-,28-13-,29-15-,30-15-,31-14-
• InChIKey: RQCAKVUSIBRERM-CXDFBFBPSA-J
• XLogP: 4.49
• TPSA: 135.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.38
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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 164805842) is 3-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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=N/C1=C\c1c(C)c(C(=C)N)c3n1[Sn](F)(F)n1/c(c(C)c(CCC(=O)O)/c1=C/C1=N/C(=C\3)C(C)=C1CCC(=O)O)=C\2.

What is the InChIKey of 3-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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 RQCAKVUSIBRERM-CXDFBFBPSA-J. The full InChI is InChI=1S/C34H35N5O4.2FH.Sn/c1-7-21-16(2)24-12-25-17(3)22(8-10-32(40)41)29(37-25)15-30-23(9-11-33(42)43)18(4)26(38-30)14-31-34(20(6)35)19(5)27(39-31)13-28(21)36-24;;;/h7,12-15H,1,6,8-11,35H2,2-5H3,(H4,36,37,38,39,40,41,42,43);2*1H;/q;;;+4/p-4/b24-12-,25-12-,26-14-,27-13-,28-13-,29-15-,30-15-,31-14-;;;.

What are the key properties of 3-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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 732.38 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(1-aminoethenyl)-20-(2-carboxyethyl)-14-ethenyl-22,22-difluoro-5,10,15,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[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 164805842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).