[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium

C22H31NO3P+ — CID 177447671

IUPAC[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)[C@H](O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C22H31NO3P/c1-5-26-27(25)21(24)20(22(2,3)4)23(16-18-12-8-6-9-13-18)17-19-14-10-7-11-15-19/h6-15,20-21,24H,5,16-17H2,1-4H3/q+1/t20-,21+/m1/s1
InChIKeyVSCGWXAAJQANMZ-RTWAWAEBSA-N
MW388.47 g/mol
LogP5.20
Rot. Bonds9

About [(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium

[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium (PubChem CID 177447671) has the molecular formula C22H31NO3P+ and a molecular weight of 388.47 g/mol. Its IUPAC name is [(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium.

Molecular Properties

Compound Name[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium
PubChem CID177447671
Molecular FormulaC22H31NO3P+
Molecular Weight388.47 g/mol
Exact Mass388.20
IUPAC Name[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)[C@H](O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C22H31NO3P/c1-5-26-27(25)21(24)20(22(2,3)4)23(16-18-12-8-6-9-13-18)17-19-14-10-7-11-15-19/h6-15,20-21,24H,5,16-17H2,1-4H3/q+1/t20-,21+/m1/s1
InChIKeyVSCGWXAAJQANMZ-RTWAWAEBSA-N
XLogP5.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium?
The IUPAC name of [(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium (CID 177447671) is [(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium.
What is the SMILES notation for [(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium?
The canonical SMILES for [(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium is CCO[P+](=O)[C@H](O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of [(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium?
The InChIKey is VSCGWXAAJQANMZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H31NO3P/c1-5-26-27(25)21(24)20(22(2,3)4)23(16-18-12-8-6-9-13-18)17-19-14-10-7-11-15-19/h6-15,20-21,24H,5,16-17H2,1-4H3/q+1/t20-,21+/m1/s1.
What are the key properties of [(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium?
[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium has a molecular weight of 388.47 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium is sourced from PubChem (CID 177447671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).