4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol

C18H29BrN2O2+2 — CID 6980727

IUPAC4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol
SMILESC[C@@H]1C[NH+](C2CC[NH+](Cc3cc(Br)ccc3O)CC2)C[C@@H](C)O1
InChIInChI=1S/C18H27BrN2O2/c1-13-10-21(11-14(2)23-13)17-5-7-20(8-6-17)12-15-9-16(19)3-4-18(15)22/h3-4,9,13-14,17,22H,5-8,10-12H2,1-2H3/p+2/t13-,14-/m1/s1
InChIKeyJSYFTNHIHRBLSW-ZIAGYGMSSA-P
MW385.35 g/mol
LogP0.39
Rot. Bonds3

About 4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol

4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol (PubChem CID 6980727) has the molecular formula C18H29BrN2O2+2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol
PubChem CID6980727
Molecular FormulaC18H29BrN2O2+2
Molecular Weight385.35 g/mol
Exact Mass384.14
IUPAC Name4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol
SMILESC[C@@H]1C[NH+](C2CC[NH+](Cc3cc(Br)ccc3O)CC2)C[C@@H](C)O1
InChIInChI=1S/C18H27BrN2O2/c1-13-10-21(11-14(2)23-13)17-5-7-20(8-6-17)12-15-9-16(19)3-4-18(15)22/h3-4,9,13-14,17,22H,5-8,10-12H2,1-2H3/p+2/t13-,14-/m1/s1
InChIKeyJSYFTNHIHRBLSW-ZIAGYGMSSA-P
XLogP0.39
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol
CID 6980631
(2R,6R)-2,6-dimethyl-4-[1-[(4-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 7354743
(2S,6S)-2,6-dimethyl-4-[1-[(4-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 7354744
4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium
CID 3318626
(2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium
CID 6945711
(2S,6R)-4-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium
CID 6937934
2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol
CID 11899368
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7441146
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium
CID 6943194
4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol
CID 103846797
4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol
CID 82977314

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol (CID 6980727) is 4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol is C[C@@H]1C[NH+](C2CC[NH+](Cc3cc(Br)ccc3O)CC2)C[C@@H](C)O1.
What is the InChIKey of 4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol?
The InChIKey is JSYFTNHIHRBLSW-ZIAGYGMSSA-P. The full InChI is InChI=1S/C18H27BrN2O2/c1-13-10-21(11-14(2)23-13)17-5-7-20(8-6-17)12-15-9-16(19)3-4-18(15)22/h3-4,9,13-14,17,22H,5-8,10-12H2,1-2H3/p+2/t13-,14-/m1/s1.
What are the key properties of 4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol?
4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol has a molecular weight of 385.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol is sourced from PubChem (CID 6980727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).