5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium

C15H24N+ — CID 102121857

IUPAC5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium
SMILESC=CCCCC[N+]1=CC(CCC=C)=CCC1
InChIInChI=1S/C15H24N/c1-3-5-7-8-12-16-13-9-11-15(14-16)10-6-4-2/h3-4,11,14H,1-2,5-10,12-13H2/q+1
InChIKeyNPIUOKCMZNHCSQ-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.72
Rot. Bonds8

About 5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium

5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium (PubChem CID 102121857) has the molecular formula C15H24N+ and a molecular weight of 218.36 g/mol. Its IUPAC name is 5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium
PubChem CID102121857
Molecular FormulaC15H24N+
Molecular Weight218.36 g/mol
Exact Mass218.19
IUPAC Name5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium
SMILESC=CCCCC[N+]1=CC(CCC=C)=CCC1
InChIInChI=1S/C15H24N/c1-3-5-7-8-12-16-13-9-11-15(14-16)10-6-4-2/h3-4,11,14H,1-2,5-10,12-13H2/q+1
InChIKeyNPIUOKCMZNHCSQ-UHFFFAOYSA-N
XLogP3.72
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methylhept-5-enyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 134837657
1-(Cyclohexen-1-ylmethylidene)pyrrolidin-1-ium
CID 123176271
2-(2,3-dihydropyridin-5-yl)-N,N-dimethylethanamine
CID 142206786
(2Z,5E)-N,2-dimethyl-6-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-imine
CID 142325543
ethane;(4Z,5E)-5-ethylidene-4-prop-2-enylidene-2,3-dihydropyridine
CID 143030943
4-ethylidene-1-methylpiperidine;N-methylbut-3-en-1-imine
CID 143059291
ethane;(4Z,5E)-5-ethylidene-4-prop-2-enylidene-2,3-dihydropyridine
CID 144550344
(5E)-5-[(5E)-5-(3,4-dihydro-2H-pyridin-5-ylidene)pentylidene]-3,4-dihydro-2H-pyridine
CID 10036847
(6Z,19Z)-1,14-diazoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10,14(28),19,23-hexaene
CID 11072113
1-[(E)-hex-2-enylidene]piperidin-1-ium
CID 101234498
3,4,5,8-Tetrahydroisoquinoline
CID 173071871
(5Z)-5-[(5Z)-5-(3,4-dihydro-2H-pyridin-5-ylidene)pentylidene]-3,4-dihydro-2H-pyridine
CID 177584446

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium?
The IUPAC name of 5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium (CID 102121857) is 5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium?
The canonical SMILES for 5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium is C=CCCCC[N+]1=CC(CCC=C)=CCC1.
What is the InChIKey of 5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium?
The InChIKey is NPIUOKCMZNHCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N/c1-3-5-7-8-12-16-13-9-11-15(14-16)10-6-4-2/h3-4,11,14H,1-2,5-10,12-13H2/q+1.
What are the key properties of 5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium?
5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium has a molecular weight of 218.36 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-1-hex-5-enyl-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 102121857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).