4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium

C26H41BrNO4+ — CID 57268557

IUPAC4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium
SMILESCOc1cc(Br)c(C[N+]2(CCOCCC3C4CCCC3C4(C)C)CCOCC2)cc1OC
InChIInChI=1S/C26H41BrNO4/c1-26(2)21-6-5-7-22(26)20(21)8-12-31-13-9-28(10-14-32-15-11-28)18-19-16-24(29-3)25(30-4)17-23(19)27/h16-17,20-22H,5-15,18H2,1-4H3/q+1
InChIKeyLUIUJNXLLDSTJE-UHFFFAOYSA-N
MW511.52 g/mol
LogP5.29
Rot. Bonds10

About 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium

4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium (PubChem CID 57268557) has the molecular formula C26H41BrNO4+ and a molecular weight of 511.52 g/mol. Its IUPAC name is 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium
PubChem CID57268557
Molecular FormulaC26H41BrNO4+
Molecular Weight511.52 g/mol
Exact Mass510.22
IUPAC Name4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium
SMILESCOc1cc(Br)c(C[N+]2(CCOCCC3C4CCCC3C4(C)C)CCOCC2)cc1OC
InChIInChI=1S/C26H41BrNO4/c1-26(2)21-6-5-7-22(26)20(21)8-12-31-13-9-28(10-14-32-15-11-28)18-19-16-24(29-3)25(30-4)17-23(19)27/h16-17,20-22H,5-15,18H2,1-4H3/q+1
InChIKeyLUIUJNXLLDSTJE-UHFFFAOYSA-N
XLogP5.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium?
The IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium (CID 57268557) is 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium.
What is the SMILES notation for 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium?
The canonical SMILES for 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium is COc1cc(Br)c(C[N+]2(CCOCCC3C4CCCC3C4(C)C)CCOCC2)cc1OC.
What is the InChIKey of 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium?
The InChIKey is LUIUJNXLLDSTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-7-22(26)20(21)8-12-31-13-9-28(10-14-32-15-11-28)18-19-16-24(29-3)25(30-4)17-23(19)27/h16-17,20-22H,5-15,18H2,1-4H3/q+1.
What are the key properties of 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium?
4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium has a molecular weight of 511.52 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(7,7-dimethyl-6-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium is sourced from PubChem (CID 57268557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).