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

C28H61BrN2O2 — CID 11599101

IUPAC3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide
SMILESCCCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCCC.[Br-]
InChIInChI=1S/C28H61N2O2.BrH/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;1H/q+1;/p-1
InChIKeyDSPNZYPUXZOBPD-UHFFFAOYSA-M
MW537.71 g/mol
LogP4.10
Rot. Bonds26

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

3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide (PubChem CID 11599101) has the molecular formula C28H61BrN2O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide.

Molecular Properties

Compound Name3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide
PubChem CID11599101
Molecular FormulaC28H61BrN2O2
Molecular Weight537.71 g/mol
Exact Mass536.39
IUPAC Name3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide
SMILESCCCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCCC.[Br-]
InChIInChI=1S/C28H61N2O2.BrH/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;1H/q+1;/p-1
InChIKeyDSPNZYPUXZOBPD-UHFFFAOYSA-M
XLogP4.10
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.10
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 bromide?
The IUPAC name of 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide (CID 11599101) is 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide.
What is the SMILES notation for 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide?
The canonical SMILES for 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide is CCCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCCC.[Br-].
What is the InChIKey of 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide?
The InChIKey is DSPNZYPUXZOBPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H61N2O2.BrH/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;1H/q+1;/p-1.
What are the key properties of 3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide?
3-aminopropyl-(2,3-didecoxypropyl)-dimethylazanium bromide has a molecular weight of 537.71 g/mol, XLogP of 4.10, 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 bromide is sourced from PubChem (CID 11599101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).