methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate

C71H94N6O18S2 — CID 154989871

About methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate

methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 154989871) has the molecular formula C71H94N6O18S2 and a molecular weight of 1383.69 g/mol. Its IUPAC name is methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 154989871
• Molecular Formula: C71H94N6O18S2
• Molecular Weight: 1383.69 g/mol
• Exact Mass: 1382.61
• IUPAC Name: methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: COCCOCCOCCOc1ccc(-c2cc(CN3CCN(Cc4cc(-c5ccc(OCCOCCOCCOC)cc5C)cc(C(=O)OC)n4)CCN(Cc4cc(-c5c(C)cc(OCCOCCOCCOS)cc5C)cc(C(=O)OS)n4)CC3)nc(C(=O)OC)c2)c(C)c1
• InChI: InChI=1S/C71H94N6O18S2/c1-50-37-60(91-33-29-87-25-23-85-21-19-81-5)9-11-63(50)54-41-57(72-65(44-54)69(78)83-7)47-75-13-14-76(48-58-42-55(45-66(73-58)70(79)84-8)64-12-10-61(38-51(64)2)92-34-30-88-26-24-86-22-20-82-6)16-18-77(17-15-75)49-59-43-56(46-67(74-59)71(80)95-97)68-52(3)39-62(40-53(68)4)93-35-31-89-27-28-90-32-36-94-96/h9-12,37-46,96-97H,13-36,47-49H2,1-8H3
• InChIKey: CVVUEFIEGAYKMW-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 238.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.69
LogP ≤ 5	8.89
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 methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 154989871) is methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate is COCCOCCOCCOc1ccc(-c2cc(CN3CCN(Cc4cc(-c5ccc(OCCOCCOCCOC)cc5C)cc(C(=O)OC)n4)CCN(Cc4cc(-c5c(C)cc(OCCOCCOCCOS)cc5C)cc(C(=O)OS)n4)CC3)nc(C(=O)OC)c2)c(C)c1.

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

The InChIKey is CVVUEFIEGAYKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H94N6O18S2/c1-50-37-60(91-33-29-87-25-23-85-21-19-81-5)9-11-63(50)54-41-57(72-65(44-54)69(78)83-7)47-75-13-14-76(48-58-42-55(45-66(73-58)70(79)84-8)64-12-10-61(38-51(64)2)92-34-30-88-26-24-86-22-20-82-6)16-18-77(17-15-75)49-59-43-56(46-67(74-59)71(80)95-97)68-52(3)39-62(40-53(68)4)93-35-31-89-27-28-90-32-36-94-96/h9-12,37-46,96-97H,13-36,47-49H2,1-8H3.

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

methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1383.69 g/mol, XLogP of 8.89, 42 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[4-[[4-[2,6-dimethyl-4-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethoxy]phenyl]-6-sulfanyloxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 154989871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).