2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide

C55H69BrI6N11O4- — CID 162123027

IUPAC2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide
SMILESCCOC(=O)CCCCCCN(c1cncc(C)c1)c1ccccn1.Cc1ccnc(Br)c1.Cc1ccnc(Nc2ccccn2)c1.Cc1cncc(N(CCCCCCC(=O)NO)c2ccccn2)c1.I.II.I[I-]I
InChIInChI=1S/C20H27N3O2.C18H24N4O2.C11H11N3.C6H6BrN.I3.I2.HI/c1-3-25-20(24)11-6-4-5-9-13-23(19-10-7-8-12-22-19)18-14-17(2)15-21-16-18;1-15-12-16(14-19-13-15)22(17-8-5-6-10-20-17)11-7-3-2-4-9-18(23)21-24;1-9-5-7-13-11(8-9)14-10-4-2-3-6-12-10;1-5-2-3-8-6(7)4-5;1-3-2;1-2;/h7-8,10,12,14-16H,3-6,9,11,13H2,1-2H3;5-6,8,10,12-14,24H,2-4,7,9,11H2,1H3,(H,21,23);2-8H,1H3,(H,12,13,14);2-4H,1H3;;;1H/q;;;;-1;;
InChIKeyMSWLLNYTKPVPIL-UHFFFAOYSA-N
MW1789.56 g/mol
LogP13.66
Rot. Bonds21

About 2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide

2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide (PubChem CID 162123027) has the molecular formula C55H69BrI6N11O4- and a molecular weight of 1789.56 g/mol. Its IUPAC name is 2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide
PubChem CID162123027
Molecular FormulaC55H69BrI6N11O4-
Molecular Weight1789.56 g/mol
Exact Mass1787.90
IUPAC Name2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide
SMILESCCOC(=O)CCCCCCN(c1cncc(C)c1)c1ccccn1.Cc1ccnc(Br)c1.Cc1ccnc(Nc2ccccn2)c1.Cc1cncc(N(CCCCCCC(=O)NO)c2ccccn2)c1.I.II.I[I-]I
InChIInChI=1S/C20H27N3O2.C18H24N4O2.C11H11N3.C6H6BrN.I3.I2.HI/c1-3-25-20(24)11-6-4-5-9-13-23(19-10-7-8-12-22-19)18-14-17(2)15-21-16-18;1-15-12-16(14-19-13-15)22(17-8-5-6-10-20-17)11-7-3-2-4-9-18(23)21-24;1-9-5-7-13-11(8-9)14-10-4-2-3-6-12-10;1-5-2-3-8-6(7)4-5;1-3-2;1-2;/h7-8,10,12,14-16H,3-6,9,11,13H2,1-2H3;5-6,8,10,12-14,24H,2-4,7,9,11H2,1H3,(H,21,23);2-8H,1H3,(H,12,13,14);2-4H,1H3;;;1H/q;;;;-1;;
InChIKeyMSWLLNYTKPVPIL-UHFFFAOYSA-N
XLogP13.66
TPSA184.37 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001789.56
LogP ≤ 513.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide?
The IUPAC name of 2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide (CID 162123027) is 2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for 2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for 2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide is CCOC(=O)CCCCCCN(c1cncc(C)c1)c1ccccn1.Cc1ccnc(Br)c1.Cc1ccnc(Nc2ccccn2)c1.Cc1cncc(N(CCCCCCC(=O)NO)c2ccccn2)c1.I.II.I[I-]I.
What is the InChIKey of 2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide?
The InChIKey is MSWLLNYTKPVPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.C18H24N4O2.C11H11N3.C6H6BrN.I3.I2.HI/c1-3-25-20(24)11-6-4-5-9-13-23(19-10-7-8-12-22-19)18-14-17(2)15-21-16-18;1-15-12-16(14-19-13-15)22(17-8-5-6-10-20-17)11-7-3-2-4-9-18(23)21-24;1-9-5-7-13-11(8-9)14-10-4-2-3-6-12-10;1-5-2-3-8-6(7)4-5;1-3-2;1-2;/h7-8,10,12,14-16H,3-6,9,11,13H2,1-2H3;5-6,8,10,12-14,24H,2-4,7,9,11H2,1H3,(H,21,23);2-8H,1H3,(H,12,13,14);2-4H,1H3;;;1H/q;;;;-1;;.
What are the key properties of 2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide?
2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide has a molecular weight of 1789.56 g/mol, XLogP of 13.66, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methylpyridine;ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;4-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 162123027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).