3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium

C36H77N2O2+ — CID 15521500

IUPAC3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium
SMILESCCCCCCCCCCCCCCOCC[N+](C)(CCCN)CCOCCCCCCCCCCCCCC
InChIInChI=1S/C36H77N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-33-39-35-31-38(3,30-28-29-37)32-36-40-34-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3/q+1
InChIKeyLMMVALCBMMPTIK-UHFFFAOYSA-N
MW570.02 g/mol
LogP10.22
Rot. Bonds35

About 3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium

3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium (PubChem CID 15521500) has the molecular formula C36H77N2O2+ and a molecular weight of 570.02 g/mol. Its IUPAC name is 3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium.

Molecular Properties

Compound Name3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium
PubChem CID15521500
Molecular FormulaC36H77N2O2+
Molecular Weight570.02 g/mol
Exact Mass569.60
IUPAC Name3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium
SMILESCCCCCCCCCCCCCCOCC[N+](C)(CCCN)CCOCCCCCCCCCCCCCC
InChIInChI=1S/C36H77N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-33-39-35-31-38(3,30-28-29-37)32-36-40-34-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3/q+1
InChIKeyLMMVALCBMMPTIK-UHFFFAOYSA-N
XLogP10.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
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

didecyl-(2-hexoxyethyl)-methylazanium fluoride
CID 19839298
3-(15-dodecoxypentadecoxy)propan-1-amine
CID 87645067
4-nonoxybutan-1-amine
CID 139664551
2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium
CID 139716436
3-dodecoxypropan-1-amine;hydrobromide
CID 173075424
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 139598207
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 86291503
6-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]hexan-1-amine
CID 104566998
2-[2-(2-octadecoxyethoxy)ethoxy]ethanamine
CID 139597829
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium?
The IUPAC name of 3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium (CID 15521500) is 3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium.
What is the SMILES notation for 3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium?
The canonical SMILES for 3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium is CCCCCCCCCCCCCCOCC[N+](C)(CCCN)CCOCCCCCCCCCCCCCC.
What is the InChIKey of 3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium?
The InChIKey is LMMVALCBMMPTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H77N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-33-39-35-31-38(3,30-28-29-37)32-36-40-34-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3/q+1.
What are the key properties of 3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium?
3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium has a molecular weight of 570.02 g/mol, XLogP of 10.22, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium is sourced from PubChem (CID 15521500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).