3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide

C36H73BrN2O2 — CID 10054983

IUPAC3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide
SMILESCCCC/C=C/CCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCC/C=C/CCCC.[Br-]
InChIInChI=1S/C36H73N2O2.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-39-35-36(34-38(3,4)31-29-30-37)40-33-28-26-24-22-20-18-16-14-12-10-8-6-2;/h11-14,36H,5-10,15-35,37H2,1-4H3;1H/q+1;/p-1/b13-11+,14-12+;
InChIKeyZLCFGDAOIYFIPN-JZOPPWQGSA-M
MW645.90 g/mol
LogP6.77
Rot. Bonds32

About 3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide

3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide (PubChem CID 10054983) has the molecular formula C36H73BrN2O2 and a molecular weight of 645.90 g/mol. Its IUPAC name is 3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide.

Molecular Properties

Compound Name3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide
PubChem CID10054983
Molecular FormulaC36H73BrN2O2
Molecular Weight645.90 g/mol
Exact Mass644.49
IUPAC Name3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide
SMILESCCCC/C=C/CCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCC/C=C/CCCC.[Br-]
InChIInChI=1S/C36H73N2O2.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-39-35-36(34-38(3,4)31-29-30-37)40-33-28-26-24-22-20-18-16-14-12-10-8-6-2;/h11-14,36H,5-10,15-35,37H2,1-4H3;1H/q+1;/p-1/b13-11+,14-12+;
InChIKeyZLCFGDAOIYFIPN-JZOPPWQGSA-M
XLogP6.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.90
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide?
The IUPAC name of 3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide (CID 10054983) is 3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide.
What is the SMILES notation for 3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide?
The canonical SMILES for 3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide is CCCC/C=C/CCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCC/C=C/CCCC.[Br-].
What is the InChIKey of 3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide?
The InChIKey is ZLCFGDAOIYFIPN-JZOPPWQGSA-M. The full InChI is InChI=1S/C36H73N2O2.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-39-35-36(34-38(3,4)31-29-30-37)40-33-28-26-24-22-20-18-16-14-12-10-8-6-2;/h11-14,36H,5-10,15-35,37H2,1-4H3;1H/q+1;/p-1/b13-11+,14-12+;.
What are the key properties of 3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide?
3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide has a molecular weight of 645.90 g/mol, XLogP of 6.77, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide is sourced from PubChem (CID 10054983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).