2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid

C62H66N6O16S3 — CID 90296783

About 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid

2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid (PubChem CID 90296783) has the molecular formula C62H66N6O16S3 and a molecular weight of 1247.44 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid
• PubChem CID: 90296783
• Molecular Formula: C62H66N6O16S3
• Molecular Weight: 1247.44 g/mol
• Exact Mass: 1246.37
• IUPAC Name: 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid
• SMILES: COC(=O)c1cc(C#Cc2ccc(OC)cc2CCS(=O)(=O)O)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4CCS(=O)(=O)O)cc(C)n3)CCN(Cc3cc(C#Cc4ccc(OC)cc4CCS(=O)(=O)O)cc(C(=O)OC)n3)CC2)n1
• InChI: InChI=1S/C62H66N6O16S3/c1-43-31-44(7-10-47-13-16-56(80-2)37-50(47)19-28-85(71,72)73)32-53(63-43)40-66-22-24-67(41-54-33-45(35-59(64-54)61(69)83-5)8-11-48-14-17-57(81-3)38-51(48)20-29-86(74,75)76)26-27-68(25-23-66)42-55-34-46(36-60(65-55)62(70)84-6)9-12-49-15-18-58(82-4)39-52(49)21-30-87(77,78)79/h13-18,31-39H,19-30,40-42H2,1-6H3,(H,71,72,73)(H,74,75,76)(H,77,78,79)
• InChIKey: JOMSIHHFRJRTNB-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 291.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.44
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid?

The IUPAC name of 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid (CID 90296783) is 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid.

What is the SMILES notation for 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid?

The canonical SMILES for 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid is COC(=O)c1cc(C#Cc2ccc(OC)cc2CCS(=O)(=O)O)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4CCS(=O)(=O)O)cc(C)n3)CCN(Cc3cc(C#Cc4ccc(OC)cc4CCS(=O)(=O)O)cc(C(=O)OC)n3)CC2)n1.

What is the InChIKey of 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid?

The InChIKey is JOMSIHHFRJRTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66N6O16S3/c1-43-31-44(7-10-47-13-16-56(80-2)37-50(47)19-28-85(71,72)73)32-53(63-43)40-66-22-24-67(41-54-33-45(35-59(64-54)61(69)83-5)8-11-48-14-17-57(81-3)38-51(48)20-29-86(74,75)76)26-27-68(25-23-66)42-55-34-46(36-60(65-55)62(70)84-6)9-12-49-15-18-58(82-4)39-52(49)21-30-87(77,78)79/h13-18,31-39H,19-30,40-42H2,1-6H3,(H,71,72,73)(H,74,75,76)(H,77,78,79).

What are the key properties of 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid?

2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid has a molecular weight of 1247.44 g/mol, XLogP of 5.09, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid is sourced from PubChem (CID 90296783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).