(2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium

C18H31BrN2O3+2 — CID 2215032

IUPAC(2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESCCOc1cc(Br)c(C[NH2+]CCC[NH+]2CCOCC2)cc1OCC
InChIInChI=1S/C18H29BrN2O3/c1-3-23-17-12-15(16(19)13-18(17)24-4-2)14-20-6-5-7-21-8-10-22-11-9-21/h12-13,20H,3-11,14H2,1-2H3/p+2
InChIKeyCMHHZCPOZJYHGI-UHFFFAOYSA-P
MW403.36 g/mol
LogP0.62
Rot. Bonds10

About (2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium

(2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium (PubChem CID 2215032) has the molecular formula C18H31BrN2O3+2 and a molecular weight of 403.36 g/mol. Its IUPAC name is (2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium.

Molecular Properties

Compound Name(2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
PubChem CID2215032
Molecular FormulaC18H31BrN2O3+2
Molecular Weight403.36 g/mol
Exact Mass402.15
IUPAC Name(2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
SMILESCCOc1cc(Br)c(C[NH2+]CCC[NH+]2CCOCC2)cc1OCC
InChIInChI=1S/C18H29BrN2O3/c1-3-23-17-12-15(16(19)13-18(17)24-4-2)14-20-6-5-7-21-8-10-22-11-9-21/h12-13,20H,3-11,14H2,1-2H3/p+2
InChIKeyCMHHZCPOZJYHGI-UHFFFAOYSA-P
XLogP0.62
TPSA48.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The IUPAC name of (2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium (CID 2215032) is (2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium.
What is the SMILES notation for (2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The canonical SMILES for (2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium is CCOc1cc(Br)c(C[NH2+]CCC[NH+]2CCOCC2)cc1OCC.
What is the InChIKey of (2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
The InChIKey is CMHHZCPOZJYHGI-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H29BrN2O3/c1-3-23-17-12-15(16(19)13-18(17)24-4-2)14-20-6-5-7-21-8-10-22-11-9-21/h12-13,20H,3-11,14H2,1-2H3/p+2.
What are the key properties of (2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium?
(2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium has a molecular weight of 403.36 g/mol, XLogP of 0.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-diethoxyphenyl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium is sourced from PubChem (CID 2215032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).