methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate

C26H40I2N6O7 — CID 139143290

IUPACmethyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate
SMILESCOC(=O)c1cccc(C[N@+]23CCN4CC[N@+]5(Cc6cccc(C(=O)OC)n6)CCN(CC2)[C@@H]5[C@@H]43)n1.O.O.O.[I-].[I-]
InChIInChI=1S/C26H34N6O4.2HI.3H2O/c1-35-25(33)21-7-3-5-19(27-21)17-31-13-9-29-12-16-32(14-10-30(11-15-31)24(32)23(29)31)18-20-6-4-8-22(28-20)26(34)36-2;;;;;/h3-8,23-24H,9-18H2,1-2H3;2*1H;3*1H2/q+2;;;;;/p-2/t23-,24-,31-,32-;;;;;/m0...../s1
InChIKeyZLRNQLOKSMJITO-RAZJOTOZSA-L
MW802.45 g/mol
LogP-7.77
Rot. Bonds6

About methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate

methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate (PubChem CID 139143290) has the molecular formula C26H40I2N6O7 and a molecular weight of 802.45 g/mol. Its IUPAC name is methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate.

Molecular Properties

Compound Namemethyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate
PubChem CID139143290
Molecular FormulaC26H40I2N6O7
Molecular Weight802.45 g/mol
Exact Mass802.10
IUPAC Namemethyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate
SMILESCOC(=O)c1cccc(C[N@+]23CCN4CC[N@+]5(Cc6cccc(C(=O)OC)n6)CCN(CC2)[C@@H]5[C@@H]43)n1.O.O.O.[I-].[I-]
InChIInChI=1S/C26H34N6O4.2HI.3H2O/c1-35-25(33)21-7-3-5-19(27-21)17-31-13-9-29-12-16-32(14-10-30(11-15-31)24(32)23(29)31)18-20-6-4-8-22(28-20)26(34)36-2;;;;;/h3-8,23-24H,9-18H2,1-2H3;2*1H;3*1H2/q+2;;;;;/p-2/t23-,24-,31-,32-;;;;;/m0...../s1
InChIKeyZLRNQLOKSMJITO-RAZJOTOZSA-L
XLogP-7.77
TPSA179.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500802.45
LogP ≤ 5-7.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate with MolForge

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Related Compounds

5-[[18-ethenyl-12-fluoro-12-(2-methoxyethyl)-3,9-dimethyl-3,6,9-triaza-1,12-diazoniabicyclo[12.4.0]octadeca-1(14),15,17-trien-6-yl]methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
CID 153347064
bis(dimethyl 2,2'-bipyridine-6,6'-dicarboxylato-kappa^2^N,N')copper(I) tetrafluoroborate
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methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate
CID 139137421
Methyl 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyridine-2-carboxylate
CID 58508119
Methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate
CID 58567048
Ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
CID 67546657
Ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
CID 67548557
Ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate
CID 87767155
Methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate
CID 118697659
Methyl 4-iodo-6-[[4-[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
CID 118697660
Methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate
CID 121300731
Methyl 6-[[1-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,8-dipropyl-2,3,4a,6,7,8a-hexahydropyrazino[2,3-b]pyrazin-5-yl]methyl]pyridine-2-carboxylate
CID 121300872

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate?
The IUPAC name of methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate (CID 139143290) is methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate.
What is the SMILES notation for methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate?
The canonical SMILES for methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate is COC(=O)c1cccc(C[N@+]23CCN4CC[N@+]5(Cc6cccc(C(=O)OC)n6)CCN(CC2)[C@@H]5[C@@H]43)n1.O.O.O.[I-].[I-].
What is the InChIKey of methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate?
The InChIKey is ZLRNQLOKSMJITO-RAZJOTOZSA-L. The full InChI is InChI=1S/C26H34N6O4.2HI.3H2O/c1-35-25(33)21-7-3-5-19(27-21)17-31-13-9-29-12-16-32(14-10-30(11-15-31)24(32)23(29)31)18-20-6-4-8-22(28-20)26(34)36-2;;;;;/h3-8,23-24H,9-18H2,1-2H3;2*1H;3*1H2/q+2;;;;;/p-2/t23-,24-,31-,32-;;;;;/m0...../s1.
What are the key properties of methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate?
methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate has a molecular weight of 802.45 g/mol, XLogP of -7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate is sourced from PubChem (CID 139143290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).