3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium

C12H18N+ — CID 123452256

IUPAC3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium
SMILESCC=CC=C1C=C[N+](C)(C)C1=CC
InChIInChI=1S/C12H18N/c1-5-7-8-11-9-10-13(3,4)12(11)6-2/h5-10H,1-4H3/q+1
InChIKeySQTCVRYGPZIIEP-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.00
Rot. Bonds1

About 3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium

3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium (PubChem CID 123452256) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium.

Molecular Properties

Compound Name3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium
PubChem CID123452256
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium
SMILESCC=CC=C1C=C[N+](C)(C)C1=CC
InChIInChI=1S/C12H18N/c1-5-7-8-11-9-10-13(3,4)12(11)6-2/h5-10H,1-4H3/q+1
InChIKeySQTCVRYGPZIIEP-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.00
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium?
The IUPAC name of 3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium (CID 123452256) is 3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium.
What is the SMILES notation for 3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium?
The canonical SMILES for 3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium is CC=CC=C1C=C[N+](C)(C)C1=CC.
What is the InChIKey of 3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium?
The InChIKey is SQTCVRYGPZIIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N/c1-5-7-8-11-9-10-13(3,4)12(11)6-2/h5-10H,1-4H3/q+1.
What are the key properties of 3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium?
3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium has a molecular weight of 176.28 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enylidene-2-ethylidene-1,1-dimethylpyrrol-1-ium is sourced from PubChem (CID 123452256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).