3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde

C17H26NO4+ — CID 2200126

IUPAC3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCCC[NH+]1CCOCC1
InChIInChI=1S/C17H25NO4/c1-2-21-17-13-15(14-19)5-6-16(17)22-10-4-3-7-18-8-11-20-12-9-18/h5-6,13-14H,2-4,7-12H2,1H3/p+1
InChIKeyXXBHIIABKLDDRP-UHFFFAOYSA-O
MW308.40 g/mol
LogP0.97
Rot. Bonds9

About 3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde

3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde (PubChem CID 2200126) has the molecular formula C17H26NO4+ and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde
PubChem CID2200126
Molecular FormulaC17H26NO4+
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCCC[NH+]1CCOCC1
InChIInChI=1S/C17H25NO4/c1-2-21-17-13-15(14-19)5-6-16(17)22-10-4-3-7-18-8-11-20-12-9-18/h5-6,13-14H,2-4,7-12H2,1H3/p+1
InChIKeyXXBHIIABKLDDRP-UHFFFAOYSA-O
XLogP0.97
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde
CID 115650903
3-ethoxy-4-[3-(4-methylphenoxy)propoxy]benzaldehyde
CID 2219731
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
CID 7446860
3-ethoxy-4-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 166173195
4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde
CID 2219732
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-ethoxy-4-(4-methylhex-3-enoxy)benzaldehyde
CID 168878563
4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium
CID 2299379

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde?
The IUPAC name of 3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde (CID 2200126) is 3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde?
The canonical SMILES for 3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde is CCOc1cc(C=O)ccc1OCCCC[NH+]1CCOCC1.
What is the InChIKey of 3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde?
The InChIKey is XXBHIIABKLDDRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO4/c1-2-21-17-13-15(14-19)5-6-16(17)22-10-4-3-7-18-8-11-20-12-9-18/h5-6,13-14H,2-4,7-12H2,1H3/p+1.
What are the key properties of 3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde?
3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde has a molecular weight of 308.40 g/mol, XLogP of 0.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde is sourced from PubChem (CID 2200126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).