[1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium

C31H66Cl2N2O+2 — CID 87295589

IUPAC[1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium
SMILESCCCCCCCCCCCCCCC(C)OC(C(Cl)[N+](CC)(CC)CC)C(Cl)[N+](CC)(CC)CC
InChIInChI=1S/C31H66Cl2N2O/c1-9-16-17-18-19-20-21-22-23-24-25-26-27-28(8)36-29(30(32)34(10-2,11-3)12-4)31(33)35(13-5,14-6)15-7/h28-31H,9-27H2,1-8H3/q+2
InChIKeyCMHDKQCOSMVKCQ-UHFFFAOYSA-N
MW553.79 g/mol
LogP9.73
Rot. Bonds25

About [1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium

[1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium (PubChem CID 87295589) has the molecular formula C31H66Cl2N2O+2 and a molecular weight of 553.79 g/mol. Its IUPAC name is [1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium.

Molecular Properties

Compound Name[1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium
PubChem CID87295589
Molecular FormulaC31H66Cl2N2O+2
Molecular Weight553.79 g/mol
Exact Mass552.45
IUPAC Name[1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium
SMILESCCCCCCCCCCCCCCC(C)OC(C(Cl)[N+](CC)(CC)CC)C(Cl)[N+](CC)(CC)CC
InChIInChI=1S/C31H66Cl2N2O/c1-9-16-17-18-19-20-21-22-23-24-25-26-27-28(8)36-29(30(32)34(10-2,11-3)12-4)31(33)35(13-5,14-6)15-7/h28-31H,9-27H2,1-8H3/q+2
InChIKeyCMHDKQCOSMVKCQ-UHFFFAOYSA-N
XLogP9.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-hexadecan-2-yloxy-3-methylbutane-1,1-diamine;dihydrochloride
CID 173469879
2-(1-methoxyethoxy)dodecane
CID 121368896
triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride
CID 87295587
triethyl(octan-2-yl)azanium
CID 57165770
triethyl(hexadecan-2-yl)azanium
CID 87135879
2-heptan-2-yloxy-3-(1-heptan-2-yloxyethyl)tetradecane
CID 142533221
(Z)-19-[(Z)-icos-11-en-2-yl]oxyicos-9-ene
CID 88819107
2-octan-2-yloxyoctane;propane-1,2-diol
CID 174594083
tetradecan-2-yloxysilane
CID 173015270
O-hexadecan-2-ylhydroxylamine
CID 18799052
2-ethoxytridecane
CID 54143367
2-(trifluoromethoxy)undecane
CID 150054524

Frequently Asked Questions

What is the IUPAC name of [1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium?
The IUPAC name of [1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium (CID 87295589) is [1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium.
What is the SMILES notation for [1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium?
The canonical SMILES for [1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium is CCCCCCCCCCCCCCC(C)OC(C(Cl)[N+](CC)(CC)CC)C(Cl)[N+](CC)(CC)CC.
What is the InChIKey of [1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium?
The InChIKey is CMHDKQCOSMVKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H66Cl2N2O/c1-9-16-17-18-19-20-21-22-23-24-25-26-27-28(8)36-29(30(32)34(10-2,11-3)12-4)31(33)35(13-5,14-6)15-7/h28-31H,9-27H2,1-8H3/q+2.
What are the key properties of [1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium?
[1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium has a molecular weight of 553.79 g/mol, XLogP of 9.73, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium is sourced from PubChem (CID 87295589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).