1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide

C12H25IN2 — CID 155897203

IUPAC1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide
SMILESCCCCCC[N+]12CCN(CC1)CC2.[I-]
InChIInChI=1S/C12H25N2.HI/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14;/h2-12H2,1H3;1H/q+1;/p-1
InChIKeyYWXJUXGXGOWSCJ-UHFFFAOYSA-M
MW324.25 g/mol
LogP-1.28
Rot. Bonds5

About 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide

1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide (PubChem CID 155897203) has the molecular formula C12H25IN2 and a molecular weight of 324.25 g/mol. Its IUPAC name is 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide.

Molecular Properties

Compound Name1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide
PubChem CID155897203
Molecular FormulaC12H25IN2
Molecular Weight324.25 g/mol
Exact Mass324.11
IUPAC Name1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide
SMILESCCCCCC[N+]12CCN(CC1)CC2.[I-]
InChIInChI=1S/C12H25N2.HI/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14;/h2-12H2,1H3;1H/q+1;/p-1
InChIKeyYWXJUXGXGOWSCJ-UHFFFAOYSA-M
XLogP-1.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Dabco-C16
CID 11611423
Piperazine, 1,4-bis(3-piperidinoethyl)-
CID 211252
1-Methyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium
CID 410381
Piperidinium, 1,1'-(1,4-piperazinediyldiethylene)bis(1-ethyl-, diiodide
CID 199669
Piperidinium, 1,1'-(1,4-piperazinediyldiethylene)bis(1-methyl-, diiodide
CID 3063128
CID 432316
CID 432316
4-Aza-1-azoniabicyclo[2.2.2]octane, 1-butyl-
CID 11467033
4-Aza-1-azoniabicyclo[2.2.2]octane, 1-hexadecyl-, bromide
CID 11611422
1-Propyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 15849987
1-Butyl-1,4-diazabicyclo[2.2.2]octan-1-ium chloride
CID 24750239
1-Dodecyl-1,4-diazabicyclo[2.2.2]octan-1-ium chloride
CID 71384367
4-Aza-1-azoniabicyclo[2.2.2]octane, 1-octyl-, bromide
CID 71384370

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide?
The IUPAC name of 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide (CID 155897203) is 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide.
What is the SMILES notation for 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide?
The canonical SMILES for 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide is CCCCCC[N+]12CCN(CC1)CC2.[I-].
What is the InChIKey of 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide?
The InChIKey is YWXJUXGXGOWSCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25N2.HI/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14;/h2-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide?
1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide has a molecular weight of 324.25 g/mol, XLogP of -1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane iodide is sourced from PubChem (CID 155897203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).