sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate

C72H96N6O18S2 — CID 154989885

About sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate

sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate (PubChem CID 154989885) has the molecular formula C72H96N6O18S2 and a molecular weight of 1397.72 g/mol. Its IUPAC name is sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate
• PubChem CID: 154989885
• Molecular Formula: C72H96N6O18S2
• Molecular Weight: 1397.72 g/mol
• Exact Mass: 1396.62
• IUPAC Name: sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate
• SMILES: COCCOCCOCCOc1cc(C)c(-c2cc(CN3CCN(Cc4cc(-c5c(C)cc(OCCOCCOCCOC)cc5C)cc(C(=O)OC)n4)CCN(Cc4cc(-c5ccc(OCCOCCOCCOS)cc5C)cc(C(=O)OS)n4)CC3)nc(C(=O)OC)c2)c(C)c1
• InChI: InChI=1S/C72H96N6O18S2/c1-50-36-61(92-32-28-88-26-27-91-31-35-95-97)10-11-64(50)55-41-58(75-67(44-55)72(81)96-98)47-76-12-14-77(48-59-42-56(45-65(73-59)70(79)84-8)68-51(2)37-62(38-52(68)3)93-33-29-89-24-22-86-20-18-82-6)16-17-78(15-13-76)49-60-43-57(46-66(74-60)71(80)85-9)69-53(4)39-63(40-54(69)5)94-34-30-90-25-23-87-21-19-83-7/h10-11,36-46,97-98H,12-35,47-49H2,1-9H3
• InChIKey: YIFUNAIKJUNMBH-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 238.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.72
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate?

The IUPAC name of sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate (CID 154989885) is sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate.

What is the SMILES notation for sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate?

The canonical SMILES for sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate is COCCOCCOCCOc1cc(C)c(-c2cc(CN3CCN(Cc4cc(-c5c(C)cc(OCCOCCOCCOC)cc5C)cc(C(=O)OC)n4)CCN(Cc4cc(-c5ccc(OCCOCCOCCOS)cc5C)cc(C(=O)OS)n4)CC3)nc(C(=O)OC)c2)c(C)c1.

What is the InChIKey of sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate?

The InChIKey is YIFUNAIKJUNMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H96N6O18S2/c1-50-36-61(92-32-28-88-26-27-91-31-35-95-97)10-11-64(50)55-41-58(75-67(44-55)72(81)96-98)47-76-12-14-77(48-59-42-56(45-65(73-59)70(79)84-8)68-51(2)37-62(38-52(68)3)93-33-29-89-24-22-86-20-18-82-6)16-17-78(15-13-76)49-60-43-57(46-66(74-60)71(80)85-9)69-53(4)39-63(40-54(69)5)94-34-30-90-25-23-87-21-19-83-7/h10-11,36-46,97-98H,12-35,47-49H2,1-9H3.

What are the key properties of sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate?

sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate has a molecular weight of 1397.72 g/mol, XLogP of 9.20, 42 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sulfanyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-methyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 154989885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).