3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium

C22H28N+ — CID 4905

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IUPAC3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium
SMILESCC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C
InChIInChI=1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1
InChIKeyZYEPZINLLPPBMI-UHFFFAOYSA-N
MW306.47 g/mol
LogP5.14
Rot. Bonds4

About 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium

3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium (PubChem CID 4905) has the molecular formula C22H28N+ and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium
PubChem CID4905
Molecular FormulaC22H28N+
Molecular Weight306.47 g/mol
Exact Mass306.22
IUPAC Name3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium
SMILESCC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C
InChIInChI=1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1
InChIKeyZYEPZINLLPPBMI-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium?
The IUPAC name of 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium (CID 4905) is 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium.
What is the SMILES notation for 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium?
The canonical SMILES for 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium is CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C.
What is the InChIKey of 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium?
The InChIKey is ZYEPZINLLPPBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1.
What are the key properties of 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium?
3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium has a molecular weight of 306.47 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium is sourced from PubChem (CID 4905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).