2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium

C28H62N2O4+2 — CID 87123609

IUPAC2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium
SMILESCCCCCC(CC[N+](C)(C)CC(C)O)OCCOC(CCCCC)CC[N+](C)(C)CC(C)O
InChIInChI=1S/C28H62N2O4/c1-9-11-13-15-27(17-19-29(5,6)23-25(3)31)33-21-22-34-28(16-14-12-10-2)18-20-30(7,8)24-26(4)32/h25-28,31-32H,9-24H2,1-8H3/q+2
InChIKeyAGIGWTINLYLTTH-UHFFFAOYSA-N
MW490.81 g/mol
LogP4.61
Rot. Bonds23

About 2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium

2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium (PubChem CID 87123609) has the molecular formula C28H62N2O4+2 and a molecular weight of 490.81 g/mol. Its IUPAC name is 2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium.

Molecular Properties

Compound Name2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium
PubChem CID87123609
Molecular FormulaC28H62N2O4+2
Molecular Weight490.81 g/mol
Exact Mass490.47
IUPAC Name2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium
SMILESCCCCCC(CC[N+](C)(C)CC(C)O)OCCOC(CCCCC)CC[N+](C)(C)CC(C)O
InChIInChI=1S/C28H62N2O4/c1-9-11-13-15-27(17-19-29(5,6)23-25(3)31)33-21-22-34-28(16-14-12-10-2)18-20-30(7,8)24-26(4)32/h25-28,31-32H,9-24H2,1-8H3/q+2
InChIKeyAGIGWTINLYLTTH-UHFFFAOYSA-N
XLogP4.61
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.81
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium
CID 87452231
3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium chloride
CID 22034941
3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate
CID 141204762
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
12-butoxyoctadecan-1-ol
CID 139752074
2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride
CID 87446837
2-hydroxypropyl-dimethyl-(octoxymethyl)azanium
CID 11448914
2-hydroxypropyl-dimethyl-(octadecoxymethyl)azanium
CID 11235536
2-[2-(1-hydroxydecan-2-yloxy)ethoxy]decan-1-ol
CID 10022312
2-docosan-10-yloxyethanol
CID 173141834
2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium?
The IUPAC name of 2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium (CID 87123609) is 2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium.
What is the SMILES notation for 2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium?
The canonical SMILES for 2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium is CCCCCC(CC[N+](C)(C)CC(C)O)OCCOC(CCCCC)CC[N+](C)(C)CC(C)O.
What is the InChIKey of 2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium?
The InChIKey is AGIGWTINLYLTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H62N2O4/c1-9-11-13-15-27(17-19-29(5,6)23-25(3)31)33-21-22-34-28(16-14-12-10-2)18-20-30(7,8)24-26(4)32/h25-28,31-32H,9-24H2,1-8H3/q+2.
What are the key properties of 2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium?
2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium has a molecular weight of 490.81 g/mol, XLogP of 4.61, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium is sourced from PubChem (CID 87123609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).