CID 11419351

C21H22FeO7+ — CID 11419351

IUPAC—
SMILESC[C@H]([CH][CH][CH]C(=O)CCCCOCc1ccccc1)O[C-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2]
InChIInChI=1S/C18H22O4.3CO.Fe/c1-16(22-15-19)8-7-12-18(20)11-5-6-13-21-14-17-9-3-2-4-10-17;3*1-2;/h2-4,7-10,12,16H,5-6,11,13-14H2,1H3;;;;/q-1;;;;+2/t16-;;;;/m1..../s1
InChIKeyINMREBUATDACMG-XIYRCBLHSA-N
MW442.25 g/mol
LogP2.91
Rot. Bonds13

About CID 11419351

CID 11419351 (PubChem CID 11419351) has the molecular formula C21H22FeO7+ and a molecular weight of 442.25 g/mol.

Molecular Properties

Compound NameCID 11419351
PubChem CID11419351
Molecular FormulaC21H22FeO7+
Molecular Weight442.25 g/mol
Exact Mass442.07
IUPAC Name—
SMILESC[C@H]([CH][CH][CH]C(=O)CCCCOCc1ccccc1)O[C-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2]
InChIInChI=1S/C18H22O4.3CO.Fe/c1-16(22-15-19)8-7-12-18(20)11-5-6-13-21-14-17-9-3-2-4-10-17;3*1-2;/h2-4,7-10,12,16H,5-6,11,13-14H2,1H3;;;;/q-1;;;;+2/t16-;;;;/m1..../s1
InChIKeyINMREBUATDACMG-XIYRCBLHSA-N
XLogP2.91
TPSA112.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 11169586
CID 11169586
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N-methoxy-N-methyl-8-phenylmethoxyoctanamide
CID 169498132
N-(2-phenylmethoxyethyl)octadecanamide
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N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-phenylmethoxyhexanamide
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(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799

Frequently Asked Questions

What is the IUPAC name of CID 11419351?
The IUPAC name of CID 11419351 (CID 11419351) is not available.
What is the SMILES notation for CID 11419351?
The canonical SMILES for CID 11419351 is C[C@H]([CH][CH][CH]C(=O)CCCCOCc1ccccc1)O[C-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2].
What is the InChIKey of CID 11419351?
The InChIKey is INMREBUATDACMG-XIYRCBLHSA-N. The full InChI is InChI=1S/C18H22O4.3CO.Fe/c1-16(22-15-19)8-7-12-18(20)11-5-6-13-21-14-17-9-3-2-4-10-17;3*1-2;/h2-4,7-10,12,16H,5-6,11,13-14H2,1H3;;;;/q-1;;;;+2/t16-;;;;/m1..../s1.
What are the key properties of CID 11419351?
CID 11419351 has a molecular weight of 442.25 g/mol, XLogP of 2.91, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11419351 is sourced from PubChem (CID 11419351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).