sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide

C36H50BBr4N6NaO6S — CID 159294083

IUPACsodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide
SMILESC1CCNCC1.COC(=O)c1cncc(Br)c1.[2H]C([2H])(OS(C)(=O)=O)c1cncc(Br)c1.[2H]C([2H])(c1cncc(Br)c1)N1CCCCC1.[2H]OC([2H])([2H])c1cncc(Br)c1.[2H][B-]([2H])([2H])[2H].[Na+]
InChIInChI=1S/C11H15BrN2.C7H8BrNO3S.C7H6BrNO2.C6H6BrNO.C5H11N.BH4.Na/c12-11-6-10(7-13-8-11)9-14-4-2-1-3-5-14;1-13(10,11)12-5-6-2-7(8)4-9-3-6;1-11-7(10)5-2-6(8)4-9-3-5;7-6-1-5(4-9)2-8-3-6;1-2-4-6-5-3-1;;/h6-8H,1-5,9H2;2-4H,5H2,1H3;2-4H,1H3;1-3,9H,4H2;6H,1-5H2;1H4;/q;;;;;-1;+1/i9D2;5D2;;4D2,9D;;1D4;
InChIKeyLAMLJZTWQXPQDZ-OARKZHHSSA-N
MW1059.38 g/mol
LogP3.43
Rot. Bonds8

About sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide

sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide (PubChem CID 159294083) has the molecular formula C36H50BBr4N6NaO6S and a molecular weight of 1059.38 g/mol. Its IUPAC name is sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide.

Molecular Properties

Compound Namesodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide
PubChem CID159294083
Molecular FormulaC36H50BBr4N6NaO6S
Molecular Weight1059.38 g/mol
Exact Mass1055.09
IUPAC Namesodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide
SMILESC1CCNCC1.COC(=O)c1cncc(Br)c1.[2H]C([2H])(OS(C)(=O)=O)c1cncc(Br)c1.[2H]C([2H])(c1cncc(Br)c1)N1CCCCC1.[2H]OC([2H])([2H])c1cncc(Br)c1.[2H][B-]([2H])([2H])[2H].[Na+]
InChIInChI=1S/C11H15BrN2.C7H8BrNO3S.C7H6BrNO2.C6H6BrNO.C5H11N.BH4.Na/c12-11-6-10(7-13-8-11)9-14-4-2-1-3-5-14;1-13(10,11)12-5-6-2-7(8)4-9-3-6;1-11-7(10)5-2-6(8)4-9-3-5;7-6-1-5(4-9)2-8-3-6;1-2-4-6-5-3-1;;/h6-8H,1-5,9H2;2-4H,5H2,1H3;2-4H,1H3;1-3,9H,4H2;6H,1-5H2;1H4;/q;;;;;-1;+1/i9D2;5D2;;4D2,9D;;1D4;
InChIKeyLAMLJZTWQXPQDZ-OARKZHHSSA-N
XLogP3.43
TPSA156.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide?
The IUPAC name of sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide (CID 159294083) is sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide.
What is the SMILES notation for sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide?
The canonical SMILES for sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide is C1CCNCC1.COC(=O)c1cncc(Br)c1.[2H]C([2H])(OS(C)(=O)=O)c1cncc(Br)c1.[2H]C([2H])(c1cncc(Br)c1)N1CCCCC1.[2H]OC([2H])([2H])c1cncc(Br)c1.[2H][B-]([2H])([2H])[2H].[Na+].
What is the InChIKey of sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide?
The InChIKey is LAMLJZTWQXPQDZ-OARKZHHSSA-N. The full InChI is InChI=1S/C11H15BrN2.C7H8BrNO3S.C7H6BrNO2.C6H6BrNO.C5H11N.BH4.Na/c12-11-6-10(7-13-8-11)9-14-4-2-1-3-5-14;1-13(10,11)12-5-6-2-7(8)4-9-3-6;1-11-7(10)5-2-6(8)4-9-3-5;7-6-1-5(4-9)2-8-3-6;1-2-4-6-5-3-1;;/h6-8H,1-5,9H2;2-4H,5H2,1H3;2-4H,1H3;1-3,9H,4H2;6H,1-5H2;1H4;/q;;;;;-1;+1/i9D2;5D2;;4D2,9D;;1D4;.
What are the key properties of sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide?
sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide has a molecular weight of 1059.38 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide is sourced from PubChem (CID 159294083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).