[6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium

C27H32NO4+ — CID 90740788

IUPAC[6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC3CCCCC3)cc2C1=[N+](C)O
InChIInChI=1S/C27H32NO4/c1-3-31-27(29)25-24(20-12-8-5-9-13-20)22-15-14-21(18-23(22)26(25)28(2)30)32-17-16-19-10-6-4-7-11-19/h5,8-9,12-15,18-19,30H,3-4,6-7,10-11,16-17H2,1-2H3/q+1
InChIKeyWLJUFSNWHWCOJG-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.24
Rot. Bonds7

About [6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium

[6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium (PubChem CID 90740788) has the molecular formula C27H32NO4+ and a molecular weight of 434.56 g/mol. Its IUPAC name is [6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium.

Molecular Properties

Compound Name[6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium
PubChem CID90740788
Molecular FormulaC27H32NO4+
Molecular Weight434.56 g/mol
Exact Mass434.23
IUPAC Name[6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC3CCCCC3)cc2C1=[N+](C)O
InChIInChI=1S/C27H32NO4/c1-3-31-27(29)25-24(20-12-8-5-9-13-20)22-15-14-21(18-23(22)26(25)28(2)30)32-17-16-19-10-6-4-7-11-19/h5,8-9,12-15,18-19,30H,3-4,6-7,10-11,16-17H2,1-2H3/q+1
InChIKeyWLJUFSNWHWCOJG-UHFFFAOYSA-N
XLogP5.24
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
CID 11662001
2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide
CID 11697915
[2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium
CID 90878292
ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate
CID 143123743
ethyl 5-(2-morpholin-4-ylethoxy)-3-oxo-1-phenylindene-2-carboxylate
CID 68697506
2-methoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
CID 11524635
2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide
CID 11704765
ethyl 1-methylidene-3-phenylindene-2-carboxylate
CID 25050658
4-(2-cyclobutylethoxy)-2-methylbenzoic acid
CID 106200438
1-[4-(2-cyclohexylethoxy)phenyl]propan-1-amine
CID 54793709
N-[4-(2-cyclohexylethoxy)phenyl]propanamide
CID 17137644
2-[4-(2-cyclopentylethoxy)phenyl]propanoic acid
CID 143002013

Frequently Asked Questions

What is the IUPAC name of [6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium?
The IUPAC name of [6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium (CID 90740788) is [6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium.
What is the SMILES notation for [6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium?
The canonical SMILES for [6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium is CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC3CCCCC3)cc2C1=[N+](C)O.
What is the InChIKey of [6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium?
The InChIKey is WLJUFSNWHWCOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO4/c1-3-31-27(29)25-24(20-12-8-5-9-13-20)22-15-14-21(18-23(22)26(25)28(2)30)32-17-16-19-10-6-4-7-11-19/h5,8-9,12-15,18-19,30H,3-4,6-7,10-11,16-17H2,1-2H3/q+1.
What are the key properties of [6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium?
[6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium has a molecular weight of 434.56 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium is sourced from PubChem (CID 90740788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).