1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide

C22H22BrN — CID 12004710

IUPAC1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide
SMILESC(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCC1.[Br-]
InChIInChI=1S/C22H22N.BrH/c1-3-11-21(12-4-1)15-9-19-23(17-7-8-18-23)20-10-16-22-13-5-2-6-14-22;/h1-6,11-14H,7-8,17-20H2;1H/q+1;/p-1
InChIKeyBCXCHEAFASGZJO-UHFFFAOYSA-M
MW380.33 g/mol
LogP0.70
Rot. Bonds2

About 1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide

1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide (PubChem CID 12004710) has the molecular formula C22H22BrN and a molecular weight of 380.33 g/mol. Its IUPAC name is 1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide.

Molecular Properties

Compound Name1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide
PubChem CID12004710
Molecular FormulaC22H22BrN
Molecular Weight380.33 g/mol
Exact Mass379.09
IUPAC Name1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide
SMILESC(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCC1.[Br-]
InChIInChI=1S/C22H22N.BrH/c1-3-11-21(12-4-1)15-9-19-23(17-7-8-18-23)20-10-16-22-13-5-2-6-14-22;/h1-6,11-14H,7-8,17-20H2;1H/q+1;/p-1
InChIKeyBCXCHEAFASGZJO-UHFFFAOYSA-M
XLogP0.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide?
The IUPAC name of 1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide (CID 12004710) is 1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide.
What is the SMILES notation for 1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide?
The canonical SMILES for 1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide is C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCC1.[Br-].
What is the InChIKey of 1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide?
The InChIKey is BCXCHEAFASGZJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N.BrH/c1-3-11-21(12-4-1)15-9-19-23(17-7-8-18-23)20-10-16-22-13-5-2-6-14-22;/h1-6,11-14H,7-8,17-20H2;1H/q+1;/p-1.
What are the key properties of 1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide?
1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide has a molecular weight of 380.33 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide is sourced from PubChem (CID 12004710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).