CID 71746190

C20H30FeN2O2+2 — CID 71746190

IUPAC—
SMILESC[C@@H]1N[C@H](CCNCCC[C]2[CH][CH][CH][CH]2)[C@H](O)[C@@H]1O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H25N2O2.C5H5.Fe/c1-11-14(18)15(19)13(17-11)8-10-16-9-4-7-12-5-2-3-6-12;1-2-4-5-3-1;/h2-3,5-6,11,13-19H,4,7-10H2,1H3;1-5H;/q;;+2/t11-,13+,14+,15-;;/m0../s1
InChIKeyBDBNLYXGWJUQNL-SNTRBBGDSA-N
MW386.32 g/mol
LogP1.25
Rot. Bonds7

About CID 71746190

CID 71746190 (PubChem CID 71746190) has the molecular formula C20H30FeN2O2+2 and a molecular weight of 386.32 g/mol.

Molecular Properties

Compound NameCID 71746190
PubChem CID71746190
Molecular FormulaC20H30FeN2O2+2
Molecular Weight386.32 g/mol
Exact Mass386.16
IUPAC Name—
SMILESC[C@@H]1N[C@H](CCNCCC[C]2[CH][CH][CH][CH]2)[C@H](O)[C@@H]1O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H25N2O2.C5H5.Fe/c1-11-14(18)15(19)13(17-11)8-10-16-9-4-7-12-5-2-3-6-12;1-2-4-5-3-1;/h2-3,5-6,11,13-19H,4,7-10H2,1H3;1-5H;/q;;+2/t11-,13+,14+,15-;;/m0../s1
InChIKeyBDBNLYXGWJUQNL-SNTRBBGDSA-N
XLogP1.25
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol
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(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 21129912
(2R,4R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 59658610
(2S,4R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 89290989
(4S)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 59973652
(2R,3R)-2,5-dimethylpyrrolidine-3,4-diol
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4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide
CID 11034233
5-[2-(2,5-difluorophenyl)ethylamino]pentan-2-one
CID 115236677
(5R)-3-(hydroxymethyl)-6-methyldiazinane-4,5-diol
CID 135040331
1-[3-[(4-ethylphenyl)methylamino]propyl]piperidin-4-ol
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Frequently Asked Questions

What is the IUPAC name of CID 71746190?
The IUPAC name of CID 71746190 (CID 71746190) is not available.
What is the SMILES notation for CID 71746190?
The canonical SMILES for CID 71746190 is C[C@@H]1N[C@H](CCNCCC[C]2[CH][CH][CH][CH]2)[C@H](O)[C@@H]1O.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 71746190?
The InChIKey is BDBNLYXGWJUQNL-SNTRBBGDSA-N. The full InChI is InChI=1S/C15H25N2O2.C5H5.Fe/c1-11-14(18)15(19)13(17-11)8-10-16-9-4-7-12-5-2-3-6-12;1-2-4-5-3-1;/h2-3,5-6,11,13-19H,4,7-10H2,1H3;1-5H;/q;;+2/t11-,13+,14+,15-;;/m0../s1.
What are the key properties of CID 71746190?
CID 71746190 has a molecular weight of 386.32 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71746190 is sourced from PubChem (CID 71746190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).