[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

CID 11546596
CID 11546596
CID 685684
CID 685684
CID 11524635
CID 11524635
CID 11524965
CID 11524965
CID 11530143
CID 11530143
CID 11569310
CID 11569310
CID 11575609
CID 11575609
CID 11597691
CID 11597691
CID 11632586
CID 11632586
CID 11647600
CID 11647600
CID 11669835
CID 11669835
CID 11670288
CID 11670288

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).