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

C21H37ClN2 — CID 20981529

IUPAC1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride
SMILESC=CC=CC(C1CCCCNCCC1)=[N+]1CCCCCCCC1.[Cl-]
InChIInChI=1S/C21H37N2.ClH/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;1H/q+1;/p-1
InChIKeyUXGQUNJBLCRBQV-UHFFFAOYSA-M
MW352.99 g/mol
LogP1.71
Rot. Bonds3

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

1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride (PubChem CID 20981529) has the molecular formula C21H37ClN2 and a molecular weight of 352.99 g/mol. Its IUPAC name is 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride.

Molecular Properties

Compound Name1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride
PubChem CID20981529
Molecular FormulaC21H37ClN2
Molecular Weight352.99 g/mol
Exact Mass352.26
IUPAC Name1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride
SMILESC=CC=CC(C1CCCCNCCC1)=[N+]1CCCCCCCC1.[Cl-]
InChIInChI=1S/C21H37N2.ClH/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;1H/q+1;/p-1
InChIKeyUXGQUNJBLCRBQV-UHFFFAOYSA-M
XLogP1.71
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.99
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride?
The IUPAC name of 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride (CID 20981529) is 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride.
What is the SMILES notation for 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride?
The canonical SMILES for 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride is C=CC=CC(C1CCCCNCCC1)=[N+]1CCCCCCCC1.[Cl-].
What is the InChIKey of 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride?
The InChIKey is UXGQUNJBLCRBQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H37N2.ClH/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;1H/q+1;/p-1.
What are the key properties of 1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride?
1-[1-(azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium chloride has a molecular weight of 352.99 g/mol, XLogP of 1.71, 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 chloride is sourced from PubChem (CID 20981529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).