(4-cyano-4,4-diphenylbutyl)-trimethylazanium

C20H25N2+ — CID 134117596

IUPAC(4-cyano-4,4-diphenylbutyl)-trimethylazanium
SMILESC[N+](C)(C)CCCC(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25N2/c1-22(2,3)16-10-15-20(17-21,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,10,15-16H2,1-3H3/q+1
InChIKeyHUANHOQVWZOTML-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.98
Rot. Bonds6

About (4-cyano-4,4-diphenylbutyl)-trimethylazanium

(4-cyano-4,4-diphenylbutyl)-trimethylazanium (PubChem CID 134117596) has the molecular formula C20H25N2+ and a molecular weight of 293.43 g/mol. Its IUPAC name is (4-cyano-4,4-diphenylbutyl)-trimethylazanium.

Molecular Properties

Compound Name(4-cyano-4,4-diphenylbutyl)-trimethylazanium
PubChem CID134117596
Molecular FormulaC20H25N2+
Molecular Weight293.43 g/mol
Exact Mass293.20
IUPAC Name(4-cyano-4,4-diphenylbutyl)-trimethylazanium
SMILESC[N+](C)(C)CCCC(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25N2/c1-22(2,3)16-10-15-20(17-21,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,10,15-16H2,1-3H3/q+1
InChIKeyHUANHOQVWZOTML-UHFFFAOYSA-N
XLogP3.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,6-dimethyl-2,2-diphenylheptanenitrile
CID 122487139
2,2-diphenyloctadecanenitrile
CID 154150395
2,2-diphenylpent-4-enenitrile
CID 10681154
5-[4-(2-chlorophenyl)piperazin-1-yl]-2,2-diphenylpentanenitrile
CID 102175155
4-(2-ethylimidazol-1-yl)-2,2-diphenylbutanenitrile
CID 100942188
4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-diphenylbutanenitrile
CID 154841334
4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
CID 133138266
4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
CID 72858337
2,2,5-triphenylpent-4-ynenitrile
CID 10402967
2-phenyl-2-propylpentanenitrile
CID 12754193
2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride
CID 44655155
5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile
CID 59423880

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4,4-diphenylbutyl)-trimethylazanium?
The IUPAC name of (4-cyano-4,4-diphenylbutyl)-trimethylazanium (CID 134117596) is (4-cyano-4,4-diphenylbutyl)-trimethylazanium.
What is the SMILES notation for (4-cyano-4,4-diphenylbutyl)-trimethylazanium?
The canonical SMILES for (4-cyano-4,4-diphenylbutyl)-trimethylazanium is C[N+](C)(C)CCCC(C#N)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-cyano-4,4-diphenylbutyl)-trimethylazanium?
The InChIKey is HUANHOQVWZOTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2/c1-22(2,3)16-10-15-20(17-21,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,10,15-16H2,1-3H3/q+1.
What are the key properties of (4-cyano-4,4-diphenylbutyl)-trimethylazanium?
(4-cyano-4,4-diphenylbutyl)-trimethylazanium has a molecular weight of 293.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4,4-diphenylbutyl)-trimethylazanium is sourced from PubChem (CID 134117596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).