2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide

C24H31BrN2 — CID 3031587

IUPAC2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide
SMILESCC1CC(C)(C)[N+](C)(CCC(C#N)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C24H31N2.BrH/c1-20-17-23(2,3)26(4,18-20)16-15-24(19-25,21-11-7-5-8-12-21)22-13-9-6-10-14-22;/h5-14,20H,15-18H2,1-4H3;1H/q+1;/p-1
InChIKeyDVOGHFZCTXXMPB-UHFFFAOYSA-M
MW427.43 g/mol
LogP2.16
Rot. Bonds5

About 2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide

2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide (PubChem CID 3031587) has the molecular formula C24H31BrN2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide.

Molecular Properties

Compound Name2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide
PubChem CID3031587
Molecular FormulaC24H31BrN2
Molecular Weight427.43 g/mol
Exact Mass426.17
IUPAC Name2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide
SMILESCC1CC(C)(C)[N+](C)(CCC(C#N)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C24H31N2.BrH/c1-20-17-23(2,3)26(4,18-20)16-15-24(19-25,21-11-7-5-8-12-21)22-13-9-6-10-14-22;/h5-14,20H,15-18H2,1-4H3;1H/q+1;/p-1
InChIKeyDVOGHFZCTXXMPB-UHFFFAOYSA-M
XLogP2.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide?
The IUPAC name of 2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide (CID 3031587) is 2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide.
What is the SMILES notation for 2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide?
The canonical SMILES for 2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide is CC1CC(C)(C)[N+](C)(CCC(C#N)(c2ccccc2)c2ccccc2)C1.[Br-].
What is the InChIKey of 2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide?
The InChIKey is DVOGHFZCTXXMPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N2.BrH/c1-20-17-23(2,3)26(4,18-20)16-15-24(19-25,21-11-7-5-8-12-21)22-13-9-6-10-14-22;/h5-14,20H,15-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide?
2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide has a molecular weight of 427.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide is sourced from PubChem (CID 3031587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).