1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium

C10H18N+ — CID 123698108

IUPAC1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium
SMILESC=CC(=C)[N+]1(C)CCC(C)C1
InChIInChI=1S/C10H18N/c1-5-10(3)11(4)7-6-9(2)8-11/h5,9H,1,3,6-8H2,2,4H3/q+1
InChIKeyGBEMOZWELDRLNA-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.17
Rot. Bonds2

About 1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium

1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium (PubChem CID 123698108) has the molecular formula C10H18N+ and a molecular weight of 152.26 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium
PubChem CID123698108
Molecular FormulaC10H18N+
Molecular Weight152.26 g/mol
Exact Mass152.14
IUPAC Name1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium
SMILESC=CC(=C)[N+]1(C)CCC(C)C1
InChIInChI=1S/C10H18N/c1-5-10(3)11(4)7-6-9(2)8-11/h5,9H,1,3,6-8H2,2,4H3/q+1
InChIKeyGBEMOZWELDRLNA-UHFFFAOYSA-N
XLogP2.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
CID 142421995
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
CID 142422467
(3S)-1-[(3E)-5-fluoropenta-1,3-dien-2-yl]-3-methylpyrrolidine
CID 171516682
1-[(E)-but-2-enyl]-3-methylpyrrolidine
CID 23396927
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]prop-1-en-2-amine
CID 57779915
1-But-2-enyl-3-methylpyrrolidine
CID 74047449
1-Buta-1,3-dien-2-ylpyrrolidine
CID 87132234
N-buta-1,3-dien-2-yl-N-butylbutan-1-amine
CID 87132398
1-[(3E)-penta-1,3-dien-3-yl]pyrrolidine
CID 87862300
(3R)-3-methyl-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidine
CID 88571618
2-methyl-N-prop-1-en-2-yl-N-prop-2-enylpropan-1-amine
CID 89217430
1-Buta-1,3-dien-2-yl-3-(2,2-dimethylpropyl)pyrrolidine
CID 89968936

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium?
The IUPAC name of 1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium (CID 123698108) is 1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium?
The canonical SMILES for 1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium is C=CC(=C)[N+]1(C)CCC(C)C1.
What is the InChIKey of 1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium?
The InChIKey is GBEMOZWELDRLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N/c1-5-10(3)11(4)7-6-9(2)8-11/h5,9H,1,3,6-8H2,2,4H3/q+1.
What are the key properties of 1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium?
1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium has a molecular weight of 152.26 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium is sourced from PubChem (CID 123698108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).