3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium

C36H77N2O2+ — CID 22501671

IUPAC3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCCCCCCC
InChIInChI=1S/C36H77N2O2/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/h36H,5-35,37H2,1-4H3/q+1
InChIKeyMOYYYOFTCSBDLF-UHFFFAOYSA-N
MW570.02 g/mol
LogP10.22
Rot. Bonds34

About 3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium

3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium (PubChem CID 22501671) has the molecular formula C36H77N2O2+ and a molecular weight of 570.02 g/mol. Its IUPAC name is 3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium.

Molecular Properties

Compound Name3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
PubChem CID22501671
Molecular FormulaC36H77N2O2+
Molecular Weight570.02 g/mol
Exact Mass569.60
IUPAC Name3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCCCCCCC
InChIInChI=1S/C36H77N2O2/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/h36H,5-35,37H2,1-4H3/q+1
InChIKeyMOYYYOFTCSBDLF-UHFFFAOYSA-N
XLogP10.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 510.22
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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Related Compounds

2-aminoethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 73158232
2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 85043126
3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
CID 23432881
2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium
CID 87254511
2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
CID 71811919
4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide
CID 175858523
2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 87298690
3-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091
2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682
2-hexadecoxy-3-tetradecoxypropan-1-amine
CID 11827343
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium?
The IUPAC name of 3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium (CID 22501671) is 3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium.
What is the SMILES notation for 3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium?
The canonical SMILES for 3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium is CCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCCCCCCC.
What is the InChIKey of 3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium?
The InChIKey is MOYYYOFTCSBDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H77N2O2/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/h36H,5-35,37H2,1-4H3/q+1.
What are the key properties of 3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium?
3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium has a molecular weight of 570.02 g/mol, XLogP of 10.22, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium is sourced from PubChem (CID 22501671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).