tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide

C30H32BN3O2S — CID 3237940

IUPACtetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1cc[n+](C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C6H12N3O2S/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;1-7(2)12(10,11)9-5-4-8(3)6-9/h1-20H;4-6H,1-3H3/q-1;+1
InChIKeyDFZDNAZORQUWPQ-UHFFFAOYSA-N
MW509.48 g/mol
LogP2.03
Rot. Bonds6

About tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide

tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide (PubChem CID 3237940) has the molecular formula C30H32BN3O2S and a molecular weight of 509.48 g/mol. Its IUPAC name is tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide.

Molecular Properties

Compound Nametetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide
PubChem CID3237940
Molecular FormulaC30H32BN3O2S
Molecular Weight509.48 g/mol
Exact Mass509.23
IUPAC Nametetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1cc[n+](C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C6H12N3O2S/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;1-7(2)12(10,11)9-5-4-8(3)6-9/h1-20H;4-6H,1-3H3/q-1;+1
InChIKeyDFZDNAZORQUWPQ-UHFFFAOYSA-N
XLogP2.03
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide?
The IUPAC name of tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide (CID 3237940) is tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide.
What is the SMILES notation for tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide?
The canonical SMILES for tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide is CN(C)S(=O)(=O)n1cc[n+](C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide?
The InChIKey is DFZDNAZORQUWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C6H12N3O2S/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;1-7(2)12(10,11)9-5-4-8(3)6-9/h1-20H;4-6H,1-3H3/q-1;+1.
What are the key properties of tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide?
tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide has a molecular weight of 509.48 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraphenylboranuide;N,N,3-trimethylimidazol-3-ium-1-sulfonamide is sourced from PubChem (CID 3237940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).