[(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide

C31H35BN2O — CID 139051927

IUPAC[(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide
SMILESC[N+](C)(C)C[C@H](O)CC#N.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C7H15N2O/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-9(2,3)6-7(10)4-5-8/h1-20H;7,10H,4,6H2,1-3H3/q-1;+1/t;7-/m.1/s1
InChIKeyDMHGTCBZVKJWTK-HMZWWLAASA-N
MW462.45 g/mol
LogP3.03
Rot. Bonds7

About [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide

[(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide (PubChem CID 139051927) has the molecular formula C31H35BN2O and a molecular weight of 462.45 g/mol. Its IUPAC name is [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide.

Molecular Properties

Compound Name[(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide
PubChem CID139051927
Molecular FormulaC31H35BN2O
Molecular Weight462.45 g/mol
Exact Mass462.28
IUPAC Name[(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide
SMILESC[N+](C)(C)C[C@H](O)CC#N.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C7H15N2O/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-9(2,3)6-7(10)4-5-8/h1-20H;7,10H,4,6H2,1-3H3/q-1;+1/t;7-/m.1/s1
InChIKeyDMHGTCBZVKJWTK-HMZWWLAASA-N
XLogP3.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide?
The IUPAC name of [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide (CID 139051927) is [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide.
What is the SMILES notation for [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide?
The canonical SMILES for [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide is C[N+](C)(C)C[C@H](O)CC#N.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide?
The InChIKey is DMHGTCBZVKJWTK-HMZWWLAASA-N. The full InChI is InChI=1S/C24H20B.C7H15N2O/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-9(2,3)6-7(10)4-5-8/h1-20H;7,10H,4,6H2,1-3H3/q-1;+1/t;7-/m.1/s1.
What are the key properties of [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide?
[(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide has a molecular weight of 462.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide is sourced from PubChem (CID 139051927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).