[2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium

C27H34NO4+ — CID 90878292

IUPAC[2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium
SMILESCCOC(=O)C1=C(C(CC)CC)c2ccc(OCCCc3ccccc3)cc2C1=[N+](C)O
InChIInChI=1S/C27H34NO4/c1-5-20(6-2)24-22-16-15-21(32-17-11-14-19-12-9-8-10-13-19)18-23(22)26(28(4)30)25(24)27(29)31-7-3/h8-10,12-13,15-16,18,20,30H,5-7,11,14,17H2,1-4H3/q+1
InChIKeyUKFZMJPPVTUZOP-UHFFFAOYSA-N
MW436.57 g/mol
LogP5.29
Rot. Bonds10

About [2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium

[2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium (PubChem CID 90878292) has the molecular formula C27H34NO4+ and a molecular weight of 436.57 g/mol. Its IUPAC name is [2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium.

Molecular Properties

Compound Name[2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium
PubChem CID90878292
Molecular FormulaC27H34NO4+
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name[2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium
SMILESCCOC(=O)C1=C(C(CC)CC)c2ccc(OCCCc3ccccc3)cc2C1=[N+](C)O
InChIInChI=1S/C27H34NO4/c1-5-20(6-2)24-22-16-15-21(32-17-11-14-19-12-9-8-10-13-19)18-23(22)26(28(4)30)25(24)27(29)31-7-3/h8-10,12-13,15-16,18,20,30H,5-7,11,14,17H2,1-4H3/q+1
InChIKeyUKFZMJPPVTUZOP-UHFFFAOYSA-N
XLogP5.29
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide
CID 11704765
2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide
CID 11697915
[6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium
CID 90740788
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
CID 11662001
(1S)-1-[4-(3-phenylpropoxy)phenyl]propan-1-ol
CID 78933443
ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate
CID 142642799
ethyl 6-phenylhexyl carbonate
CID 67250774
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
(4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione
CID 82062802
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085

Frequently Asked Questions

What is the IUPAC name of [2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium?
The IUPAC name of [2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium (CID 90878292) is [2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium.
What is the SMILES notation for [2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium?
The canonical SMILES for [2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium is CCOC(=O)C1=C(C(CC)CC)c2ccc(OCCCc3ccccc3)cc2C1=[N+](C)O.
What is the InChIKey of [2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium?
The InChIKey is UKFZMJPPVTUZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34NO4/c1-5-20(6-2)24-22-16-15-21(32-17-11-14-19-12-9-8-10-13-19)18-23(22)26(28(4)30)25(24)27(29)31-7-3/h8-10,12-13,15-16,18,20,30H,5-7,11,14,17H2,1-4H3/q+1.
What are the key properties of [2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium?
[2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium has a molecular weight of 436.57 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium is sourced from PubChem (CID 90878292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).