1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide

C23H36BrI5NO- — CID 157495378

IUPAC1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide
SMILESCC.CC.Cc1ccc(Br)cc1.II.I[I-]I.[2H]N1CCC(O)(c2ccc(C)cc2)CC1
InChIInChI=1S/C12H17NO.C7H7Br.2C2H6.I3.I2/c1-10-2-4-11(5-3-10)12(14)6-8-13-9-7-12;1-6-2-4-7(8)5-3-6;2*1-2;1-3-2;1-2/h2-5,13-14H,6-9H2,1H3;2-5H,1H3;2*1-2H3;;/q;;;;-1;/i/hD
InChIKeyALRXOFQVZLZTHN-DYCDLGHISA-N
MW1057.98 g/mol
LogP6.92
Rot. Bonds1

About 1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide

1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide (PubChem CID 157495378) has the molecular formula C23H36BrI5NO- and a molecular weight of 1057.98 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide
PubChem CID157495378
Molecular FormulaC23H36BrI5NO-
Molecular Weight1057.98 g/mol
Exact Mass1056.73
IUPAC Name1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide
SMILESCC.CC.Cc1ccc(Br)cc1.II.I[I-]I.[2H]N1CCC(O)(c2ccc(C)cc2)CC1
InChIInChI=1S/C12H17NO.C7H7Br.2C2H6.I3.I2/c1-10-2-4-11(5-3-10)12(14)6-8-13-9-7-12;1-6-2-4-7(8)5-3-6;2*1-2;1-3-2;1-2/h2-5,13-14H,6-9H2,1H3;2-5H,1H3;2*1-2H3;;/q;;;;-1;/i/hD
InChIKeyALRXOFQVZLZTHN-DYCDLGHISA-N
XLogP6.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.98
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-bromo-4-methylbenzene;trihydrofluoride
CID 172815118
4-(3,5-dimethylphenyl)piperidin-4-ol
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4-[4-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]phenyl]piperidin-4-ol
CID 56710574
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magnesium;1-bromo-4-methylbenzene;hydride
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(3R)-3-(4-bromophenyl)thiolan-3-ol
CID 125041399
N-(4-bromophenyl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
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CID 31778353

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide?
The IUPAC name of 1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide (CID 157495378) is 1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide.
What is the SMILES notation for 1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide?
The canonical SMILES for 1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide is CC.CC.Cc1ccc(Br)cc1.II.I[I-]I.[2H]N1CCC(O)(c2ccc(C)cc2)CC1.
What is the InChIKey of 1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide?
The InChIKey is ALRXOFQVZLZTHN-DYCDLGHISA-N. The full InChI is InChI=1S/C12H17NO.C7H7Br.2C2H6.I3.I2/c1-10-2-4-11(5-3-10)12(14)6-8-13-9-7-12;1-6-2-4-7(8)5-3-6;2*1-2;1-3-2;1-2/h2-5,13-14H,6-9H2,1H3;2-5H,1H3;2*1-2H3;;/q;;;;-1;/i/hD.
What are the key properties of 1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide?
1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide has a molecular weight of 1057.98 g/mol, XLogP of 6.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;1-deuterio-4-(4-methylphenyl)piperidin-4-ol;ethane;molecular iodine;triiodide is sourced from PubChem (CID 157495378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).