4-docosyl-1-azabicyclo[2.2.2]octan-2-amine

C29H58N2 — CID 21224616

IUPAC4-docosyl-1-azabicyclo[2.2.2]octan-2-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCC12CCN(CC1)C(N)C2
InChIInChI=1S/C29H58N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-23-25-31(26-24-29)28(30)27-29/h28H,2-27,30H2,1H3
InChIKeyIWPFHIHHXIYSRV-UHFFFAOYSA-N
MW434.80 g/mol
LogP8.97
Rot. Bonds21

About 4-docosyl-1-azabicyclo[2.2.2]octan-2-amine

4-docosyl-1-azabicyclo[2.2.2]octan-2-amine (PubChem CID 21224616) has the molecular formula C29H58N2 and a molecular weight of 434.80 g/mol. Its IUPAC name is 4-docosyl-1-azabicyclo[2.2.2]octan-2-amine.

Molecular Properties

Compound Name4-docosyl-1-azabicyclo[2.2.2]octan-2-amine
PubChem CID21224616
Molecular FormulaC29H58N2
Molecular Weight434.80 g/mol
Exact Mass434.46
IUPAC Name4-docosyl-1-azabicyclo[2.2.2]octan-2-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCC12CCN(CC1)C(N)C2
InChIInChI=1S/C29H58N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-23-25-31(26-24-29)28(30)27-29/h28H,2-27,30H2,1H3
InChIKeyIWPFHIHHXIYSRV-UHFFFAOYSA-N
XLogP8.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.80
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-1-azabicyclo[2.2.2]octan-2-amine
CID 21224575
4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride
CID 21224588
methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride
CID 21224613
1-hexyladamantane
CID 585171
4-fluoro-4-nonylcyclohexan-1-amine
CID 112562508
1-pentylbicyclo[2.2.2]octane
CID 13184608
1-cyclopropyl-3-hexylpyrrolidin-3-ol
CID 65145661
1-decylcyclopropan-1-amine
CID 66023987
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
1-methyl-4-pentylbicyclo[2.2.2]octane
CID 13184609
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
1-pentylcyclopropan-1-amine
CID 66023547

Frequently Asked Questions

What is the IUPAC name of 4-docosyl-1-azabicyclo[2.2.2]octan-2-amine?
The IUPAC name of 4-docosyl-1-azabicyclo[2.2.2]octan-2-amine (CID 21224616) is 4-docosyl-1-azabicyclo[2.2.2]octan-2-amine.
What is the SMILES notation for 4-docosyl-1-azabicyclo[2.2.2]octan-2-amine?
The canonical SMILES for 4-docosyl-1-azabicyclo[2.2.2]octan-2-amine is CCCCCCCCCCCCCCCCCCCCCCC12CCN(CC1)C(N)C2.
What is the InChIKey of 4-docosyl-1-azabicyclo[2.2.2]octan-2-amine?
The InChIKey is IWPFHIHHXIYSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-23-25-31(26-24-29)28(30)27-29/h28H,2-27,30H2,1H3.
What are the key properties of 4-docosyl-1-azabicyclo[2.2.2]octan-2-amine?
4-docosyl-1-azabicyclo[2.2.2]octan-2-amine has a molecular weight of 434.80 g/mol, XLogP of 8.97, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-docosyl-1-azabicyclo[2.2.2]octan-2-amine is sourced from PubChem (CID 21224616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).