2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium

C28H59NO2P+ — CID 174355767

IUPAC2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium
SMILESCCCCCCCCCCCCCCCCCCNCC[P+](=O)OCC(CC)CCCC
InChIInChI=1S/C28H59NO2P/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-25-26-32(30)31-27-28(6-3)23-8-5-2/h28-29H,4-27H2,1-3H3/q+1
InChIKeyDYGYWONFQRGYPO-UHFFFAOYSA-N
MW472.76 g/mol
LogP9.81
Rot. Bonds27

About 2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium

2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium (PubChem CID 174355767) has the molecular formula C28H59NO2P+ and a molecular weight of 472.76 g/mol. Its IUPAC name is 2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium.

Molecular Properties

Compound Name2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium
PubChem CID174355767
Molecular FormulaC28H59NO2P+
Molecular Weight472.76 g/mol
Exact Mass472.43
IUPAC Name2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium
SMILESCCCCCCCCCCCCCCCCCCNCC[P+](=O)OCC(CC)CCCC
InChIInChI=1S/C28H59NO2P/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-25-26-32(30)31-27-28(6-3)23-8-5-2/h28-29H,4-27H2,1-3H3/q+1
InChIKeyDYGYWONFQRGYPO-UHFFFAOYSA-N
XLogP9.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexoxy]-[(2R)-2-ethylhexoxy]-oxophosphanium
CID 93476742
2-[(2S)-2-ethylhexoxy]-N-[2-[(2R)-2-ethylhexoxy]ethyl]ethanamine
CID 27255212
2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid
CID 172850560
2-ethyl-N-pentylhexan-1-amine
CID 43081963
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
5-ethyl-N-propylnonan-1-amine
CID 64504205
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
2-ethoxy-N-[2-(2-ethylhexoxy)ethyl]ethanamine
CID 62597434
2-ethylhexoxy-oxo-propan-2-yloxyphosphanium
CID 151079178
3-ethyl-N'-octylhexane-1,6-diamine
CID 113337396
2-ethylhexoxy-(3-methylheptan-3-yl)-oxophosphanium
CID 87593586
2-ethylhexoxy-heptan-2-yloxy-oxophosphanium;neodymium
CID 161169213

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium?
The IUPAC name of 2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium (CID 174355767) is 2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium.
What is the SMILES notation for 2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium?
The canonical SMILES for 2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium is CCCCCCCCCCCCCCCCCCNCC[P+](=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium?
The InChIKey is DYGYWONFQRGYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NO2P/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-25-26-32(30)31-27-28(6-3)23-8-5-2/h28-29H,4-27H2,1-3H3/q+1.
What are the key properties of 2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium?
2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium has a molecular weight of 472.76 g/mol, XLogP of 9.81, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexoxy-[2-(octadecylamino)ethyl]-oxophosphanium is sourced from PubChem (CID 174355767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).