(4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium

C21H24N+ — CID 135006915

IUPAC(4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium
SMILESCCCC[N+]1=C(c2ccccc2)/C(=C\c2ccccc2)CC1
InChIInChI=1S/C21H24N/c1-2-3-15-22-16-14-20(17-18-10-6-4-7-11-18)21(22)19-12-8-5-9-13-19/h4-13,17H,2-3,14-16H2,1H3/q+1/b20-17-
InChIKeyHUUBWNMYSABLLI-JZJYNLBNSA-N
MW290.43 g/mol
LogP4.78
Rot. Bonds5

About (4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium

(4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium (PubChem CID 135006915) has the molecular formula C21H24N+ and a molecular weight of 290.43 g/mol. Its IUPAC name is (4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium.

Molecular Properties

Compound Name(4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium
PubChem CID135006915
Molecular FormulaC21H24N+
Molecular Weight290.43 g/mol
Exact Mass290.19
IUPAC Name(4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium
SMILESCCCC[N+]1=C(c2ccccc2)/C(=C\c2ccccc2)CC1
InChIInChI=1S/C21H24N/c1-2-3-15-22-16-14-20(17-18-10-6-4-7-11-18)21(22)19-12-8-5-9-13-19/h4-13,17H,2-3,14-16H2,1H3/q+1/b20-17-
InChIKeyHUUBWNMYSABLLI-JZJYNLBNSA-N
XLogP4.78
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium?
The IUPAC name of (4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium (CID 135006915) is (4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium.
What is the SMILES notation for (4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium?
The canonical SMILES for (4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium is CCCC[N+]1=C(c2ccccc2)/C(=C\c2ccccc2)CC1.
What is the InChIKey of (4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium?
The InChIKey is HUUBWNMYSABLLI-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H24N/c1-2-3-15-22-16-14-20(17-18-10-6-4-7-11-18)21(22)19-12-8-5-9-13-19/h4-13,17H,2-3,14-16H2,1H3/q+1/b20-17-.
What are the key properties of (4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium?
(4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium has a molecular weight of 290.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium is sourced from PubChem (CID 135006915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).