1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane

C34H69N2+ — CID 67938398

IUPAC1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCCC(CCCCCCCCCCC)CCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C34H69N2/c1-3-5-7-9-11-13-15-17-19-21-25-34(24-20-18-16-14-12-10-8-6-4-2)26-22-23-30-36-31-27-35(28-32-36)29-33-36/h34H,3-33H2,1-2H3/q+1
InChIKeyDYFIYJUSDXYGIW-UHFFFAOYSA-N
MW505.94 g/mol
LogP10.15
Rot. Bonds26

About 1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane

1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 67938398) has the molecular formula C34H69N2+ and a molecular weight of 505.94 g/mol. Its IUPAC name is 1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID67938398
Molecular FormulaC34H69N2+
Molecular Weight505.94 g/mol
Exact Mass505.55
IUPAC Name1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCCC(CCCCCCCCCCC)CCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C34H69N2/c1-3-5-7-9-11-13-15-17-19-21-25-34(24-20-18-16-14-12-10-8-6-4-2)26-22-23-30-36-31-27-35(28-32-36)29-33-36/h34H,3-33H2,1-2H3/q+1
InChIKeyDYFIYJUSDXYGIW-UHFFFAOYSA-N
XLogP10.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.94
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane (CID 67938398) is 1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane is CCCCCCCCCCCCC(CCCCCCCCCCC)CCCC[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is DYFIYJUSDXYGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69N2/c1-3-5-7-9-11-13-15-17-19-21-25-34(24-20-18-16-14-12-10-8-6-4-2)26-22-23-30-36-31-27-35(28-32-36)29-33-36/h34H,3-33H2,1-2H3/q+1.
What are the key properties of 1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 505.94 g/mol, XLogP of 10.15, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-undecylheptadecyl)-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 67938398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).