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

C22H28BrN — CID 20749

IUPAC3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide
SMILESCC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C.[Br-]
InChIInChI=1S/C22H28N.BrH/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;1H/q+1;/p-1
InChIKeyUCGJZJXOPSNTGZ-UHFFFAOYSA-M
MW386.38 g/mol
LogP2.14
Rot. Bonds4

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

3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide (PubChem CID 20749) has the molecular formula C22H28BrN and a molecular weight of 386.38 g/mol. Its IUPAC name is 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide.

Molecular Properties

Compound Name3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide
PubChem CID20749
Molecular FormulaC22H28BrN
Molecular Weight386.38 g/mol
Exact Mass385.14
IUPAC Name3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide
SMILESCC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C.[Br-]
InChIInChI=1S/C22H28N.BrH/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;1H/q+1;/p-1
InChIKeyUCGJZJXOPSNTGZ-UHFFFAOYSA-M
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.14
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 bromide?
The IUPAC name of 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide (CID 20749) is 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide.
What is the SMILES notation for 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide?
The canonical SMILES for 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide is CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C.[Br-].
What is the InChIKey of 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide?
The InChIKey is UCGJZJXOPSNTGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N.BrH/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;1H/q+1;/p-1.
What are the key properties of 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide?
3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide has a molecular weight of 386.38 g/mol, XLogP of 2.14, 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 bromide is sourced from PubChem (CID 20749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).