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

C19H33N2+ — CID 20981557

IUPAC1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium
SMILESC=CC=CC(C1CCCNCCC1)=[N+]1CCCCCCC1
InChIInChI=1S/C19H33N2/c1-2-3-13-19(18-11-9-14-20-15-10-12-18)21-16-7-5-4-6-8-17-21/h2-3,13,18,20H,1,4-12,14-17H2/q+1
InChIKeyMNUXJTIBGLOMEM-UHFFFAOYSA-N
MW289.49 g/mol
LogP3.93
Rot. Bonds3

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

1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium (PubChem CID 20981557) has the molecular formula C19H33N2+ and a molecular weight of 289.49 g/mol. Its IUPAC name is 1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium.

Molecular Properties

Compound Name1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium
PubChem CID20981557
Molecular FormulaC19H33N2+
Molecular Weight289.49 g/mol
Exact Mass289.26
IUPAC Name1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium
SMILESC=CC=CC(C1CCCNCCC1)=[N+]1CCCCCCC1
InChIInChI=1S/C19H33N2/c1-2-3-13-19(18-11-9-14-20-15-10-12-18)21-16-7-5-4-6-8-17-21/h2-3,13,18,20H,1,4-12,14-17H2/q+1
InChIKeyMNUXJTIBGLOMEM-UHFFFAOYSA-N
XLogP3.93
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 53.93
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

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4-methyl-4-[(3Z,5Z)-3-methylocta-1,3,5,7-tetraen-4-yl]piperidine
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1-piperidin-3-yloct-7-en-1-one
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azonane-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium?
The IUPAC name of 1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium (CID 20981557) is 1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium.
What is the SMILES notation for 1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium?
The canonical SMILES for 1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium is C=CC=CC(C1CCCNCCC1)=[N+]1CCCCCCC1.
What is the InChIKey of 1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium?
The InChIKey is MNUXJTIBGLOMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N2/c1-2-3-13-19(18-11-9-14-20-15-10-12-18)21-16-7-5-4-6-8-17-21/h2-3,13,18,20H,1,4-12,14-17H2/q+1.
What are the key properties of 1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium?
1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium has a molecular weight of 289.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azocan-5-yl)penta-2,4-dienylidene]azocan-1-ium is sourced from PubChem (CID 20981557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).