3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium

C28H61N2O2+ — CID 11599102

IUPAC3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium
SMILESCCCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCCC
InChIInChI=1S/C28H61N2O2/c1-5-7-9-11-13-15-17-19-24-31-27-28(26-30(3,4)23-21-22-29)32-25-20-18-16-14-12-10-8-6-2/h28H,5-27,29H2,1-4H3/q+1
InChIKeyWFZQAKGOOBLDOC-UHFFFAOYSA-N
MW457.81 g/mol
LogP7.09
Rot. Bonds26

About 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium

3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium (PubChem CID 11599102) has the molecular formula C28H61N2O2+ and a molecular weight of 457.81 g/mol. Its IUPAC name is 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium.

Molecular Properties

Compound Name3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium
PubChem CID11599102
Molecular FormulaC28H61N2O2+
Molecular Weight457.81 g/mol
Exact Mass457.47
IUPAC Name3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium
SMILESCCCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCCC
InChIInChI=1S/C28H61N2O2/c1-5-7-9-11-13-15-17-19-24-31-27-28(26-30(3,4)23-21-22-29)32-25-20-18-16-14-12-10-8-6-2/h28H,5-27,29H2,1-4H3/q+1
InChIKeyWFZQAKGOOBLDOC-UHFFFAOYSA-N
XLogP7.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.81
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium?
The IUPAC name of 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium (CID 11599102) is 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium.
What is the SMILES notation for 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium?
The canonical SMILES for 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium is CCCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCCC.
What is the InChIKey of 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium?
The InChIKey is WFZQAKGOOBLDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H61N2O2/c1-5-7-9-11-13-15-17-19-24-31-27-28(26-30(3,4)23-21-22-29)32-25-20-18-16-14-12-10-8-6-2/h28H,5-27,29H2,1-4H3/q+1.
What are the key properties of 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium?
3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium has a molecular weight of 457.81 g/mol, XLogP of 7.09, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium is sourced from PubChem (CID 11599102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).