1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium

C21H37N2+ — CID 20981530

IUPAC1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium
SMILESC=CC=CC(C1CCCCNCCC1)=[N+]1CCCCCCCC1
InChIInChI=1S/C21H37N2/c1-2-3-15-21(20-13-8-9-16-22-17-12-14-20)23-18-10-6-4-5-7-11-19-23/h2-3,15,20,22H,1,4-14,16-19H2/q+1
InChIKeyUHULOJHNDRRZRW-UHFFFAOYSA-N
MW317.54 g/mol
LogP4.71
Rot. Bonds3

About 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium

1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium (PubChem CID 20981530) has the molecular formula C21H37N2+ and a molecular weight of 317.54 g/mol. Its IUPAC name is 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium.

Molecular Properties

Compound Name1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium
PubChem CID20981530
Molecular FormulaC21H37N2+
Molecular Weight317.54 g/mol
Exact Mass317.30
IUPAC Name1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium
SMILESC=CC=CC(C1CCCCNCCC1)=[N+]1CCCCCCCC1
InChIInChI=1S/C21H37N2/c1-2-3-15-21(20-13-8-9-16-22-17-12-14-20)23-18-10-6-4-5-7-11-19-23/h2-3,15,20,22H,1,4-14,16-19H2/q+1
InChIKeyUHULOJHNDRRZRW-UHFFFAOYSA-N
XLogP4.71
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine
CID 91514453
(5E,7Z)-7-cyclopropyl-6-(C,N-dimethylcarbonimidoyl)-4-methylidene-N-(2-methylpropyl)-5-prop-1-en-2-yldeca-5,7,9-trien-1-amine
CID 169680075
1-[1-(Azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride
CID 20981529
1-[1-(Azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium
CID 20981557

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium?
The IUPAC name of 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium (CID 20981530) is 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium.
What is the SMILES notation for 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium?
The canonical SMILES for 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium is C=CC=CC(C1CCCCNCCC1)=[N+]1CCCCCCCC1.
What is the InChIKey of 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium?
The InChIKey is UHULOJHNDRRZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N2/c1-2-3-15-21(20-13-8-9-16-22-17-12-14-20)23-18-10-6-4-5-7-11-19-23/h2-3,15,20,22H,1,4-14,16-19H2/q+1.
What are the key properties of 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium?
1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium has a molecular weight of 317.54 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium is sourced from PubChem (CID 20981530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).