bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate

C139H188B2I4N18O22 — CID 161436600

IUPACbis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate
SMILESCN(C)CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)CCCOc1ccc(I)cc1.COC(=O)c1cc(-c2ccc(OCCCCN(C)C)cc2)cc(CN2CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CC2)n1.COC(=O)c1cc(I)cc(CN2CCN(Cc3cc(I)cc(C(=O)OC)n3)CCN(Cc3cc(I)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C64H83N9O9.C30H33I3N6O6.2C17H28BNO3.C11H16INO/c1-68(2)26-10-11-35-80-56-20-14-47(15-21-56)50-38-53(65-59(41-50)62(74)77-7)44-71-29-31-72(45-54-39-51(42-60(66-54)63(75)78-8)48-16-22-57(23-17-48)81-36-12-27-69(3)4)33-34-73(32-30-71)46-55-40-52(43-61(67-55)64(76)79-9)49-18-24-58(25-19-49)82-37-13-28-70(5)6;1-43-28(40)25-13-19(31)10-22(34-25)16-37-4-6-38(17-23-11-20(32)14-26(35-23)29(41)44-2)8-9-39(7-5-37)18-24-12-21(33)15-27(36-24)30(42)45-3;2*1-16(2)17(3,4)22-18(21-16)14-8-10-15(11-9-14)20-13-7-12-19(5)6;1-13(2)8-3-9-14-11-6-4-10(12)5-7-11/h14-25,38-43H,10-13,26-37,44-46H2,1-9H3;10-15H,4-9,16-18H2,1-3H3;2*8-11H,7,12-13H2,1-6H3;4-7H,3,8-9H2,1-2H3
InChIKeyVYSMZKILUJPPSH-UHFFFAOYSA-N
MW2992.38 g/mol
LogP19.55
Rot. Bonds54

About bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate

bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate (PubChem CID 161436600) has the molecular formula C139H188B2I4N18O22 and a molecular weight of 2992.38 g/mol. Its IUPAC name is bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate.

Molecular Properties

Compound Namebis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate
PubChem CID161436600
Molecular FormulaC139H188B2I4N18O22
Molecular Weight2992.38 g/mol
Exact Mass2991.05
IUPAC Namebis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate
SMILESCN(C)CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)CCCOc1ccc(I)cc1.COC(=O)c1cc(-c2ccc(OCCCCN(C)C)cc2)cc(CN2CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CC2)n1.COC(=O)c1cc(I)cc(CN2CCN(Cc3cc(I)cc(C(=O)OC)n3)CCN(Cc3cc(I)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C64H83N9O9.C30H33I3N6O6.2C17H28BNO3.C11H16INO/c1-68(2)26-10-11-35-80-56-20-14-47(15-21-56)50-38-53(65-59(41-50)62(74)77-7)44-71-29-31-72(45-54-39-51(42-60(66-54)63(75)78-8)48-16-22-57(23-17-48)81-36-12-27-69(3)4)33-34-73(32-30-71)46-55-40-52(43-61(67-55)64(76)79-9)49-18-24-58(25-19-49)82-37-13-28-70(5)6;1-43-28(40)25-13-19(31)10-22(34-25)16-37-4-6-38(17-23-11-20(32)14-26(35-23)29(41)44-2)8-9-39(7-5-37)18-24-12-21(33)15-27(36-24)30(42)45-3;2*1-16(2)17(3,4)22-18(21-16)14-8-10-15(11-9-14)20-13-7-12-19(5)6;1-13(2)8-3-9-14-11-6-4-10(12)5-7-11/h14-25,38-43H,10-13,26-37,44-46H2,1-9H3;10-15H,4-9,16-18H2,1-3H3;2*8-11H,7,12-13H2,1-6H3;4-7H,3,8-9H2,1-2H3
InChIKeyVYSMZKILUJPPSH-UHFFFAOYSA-N
XLogP19.55
TPSA366.32 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds54
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002992.38
LogP ≤ 519.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate?
The IUPAC name of bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate (CID 161436600) is bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate.
What is the SMILES notation for bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate?
The canonical SMILES for bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate is CN(C)CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)CCCOc1ccc(I)cc1.COC(=O)c1cc(-c2ccc(OCCCCN(C)C)cc2)cc(CN2CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CC2)n1.COC(=O)c1cc(I)cc(CN2CCN(Cc3cc(I)cc(C(=O)OC)n3)CCN(Cc3cc(I)cc(C(=O)OC)n3)CC2)n1.
What is the InChIKey of bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate?
The InChIKey is VYSMZKILUJPPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H83N9O9.C30H33I3N6O6.2C17H28BNO3.C11H16INO/c1-68(2)26-10-11-35-80-56-20-14-47(15-21-56)50-38-53(65-59(41-50)62(74)77-7)44-71-29-31-72(45-54-39-51(42-60(66-54)63(75)78-8)48-16-22-57(23-17-48)81-36-12-27-69(3)4)33-34-73(32-30-71)46-55-40-52(43-61(67-55)64(76)79-9)49-18-24-58(25-19-49)82-37-13-28-70(5)6;1-43-28(40)25-13-19(31)10-22(34-25)16-37-4-6-38(17-23-11-20(32)14-26(35-23)29(41)44-2)8-9-39(7-5-37)18-24-12-21(33)15-27(36-24)30(42)45-3;2*1-16(2)17(3,4)22-18(21-16)14-8-10-15(11-9-14)20-13-7-12-19(5)6;1-13(2)8-3-9-14-11-6-4-10(12)5-7-11/h14-25,38-43H,10-13,26-37,44-46H2,1-9H3;10-15H,4-9,16-18H2,1-3H3;2*8-11H,7,12-13H2,1-6H3;4-7H,3,8-9H2,1-2H3.
What are the key properties of bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate?
bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate has a molecular weight of 2992.38 g/mol, XLogP of 19.55, 54 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine);3-(4-iodophenoxy)-N,N-dimethylpropan-1-amine;methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate;methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate is sourced from PubChem (CID 161436600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).