4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium

C26H41BrNO4+ — CID 73416164

IUPAC4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
SMILESCOc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC
InChIInChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1/t19-,21+,22+/m0/s1
InChIKeyDDHUTBKXLWCZCO-KSEOMHKRSA-N
MW511.52 g/mol
LogP5.29
Rot. Bonds10

About 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium

4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium (PubChem CID 73416164) 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-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
PubChem CID73416164
Molecular FormulaC26H41BrNO4+
Molecular Weight511.52 g/mol
Exact Mass510.22
IUPAC Name4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
SMILESCOc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC
InChIInChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1/t19-,21+,22+/m0/s1
InChIKeyDDHUTBKXLWCZCO-KSEOMHKRSA-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-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium?
The IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium (CID 73416164) is 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-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-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium?
The canonical SMILES for 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium is COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC.
What is the InChIKey of 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium?
The InChIKey is DDHUTBKXLWCZCO-KSEOMHKRSA-N. The full InChI is InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1/t19-,21+,22+/m0/s1.
What are the key properties of 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium?
4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-[(1R,2S,5R)-6,6-dimethyl-2-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-[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium is sourced from PubChem (CID 73416164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).