triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride

C31H68Cl2N2O — CID 87295587

IUPACtriethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride
SMILESCCCCCCCCCCCCCCC(C)OC(C[N+](CC)(CC)CC)C[N+](CC)(CC)CC.[Cl-].[Cl-]
InChIInChI=1S/C31H68N2O.2ClH/c1-9-16-17-18-19-20-21-22-23-24-25-26-27-30(8)34-31(28-32(10-2,11-3)12-4)29-33(13-5,14-6)15-7;;/h30-31H,9-29H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyISZJOYKEDSBYKB-UHFFFAOYSA-L
MW555.80 g/mol
LogP2.61
Rot. Bonds25

About triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride

triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride (PubChem CID 87295587) has the molecular formula C31H68Cl2N2O and a molecular weight of 555.80 g/mol. Its IUPAC name is triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride.

Molecular Properties

Compound Nametriethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride
PubChem CID87295587
Molecular FormulaC31H68Cl2N2O
Molecular Weight555.80 g/mol
Exact Mass554.47
IUPAC Nametriethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride
SMILESCCCCCCCCCCCCCCC(C)OC(C[N+](CC)(CC)CC)C[N+](CC)(CC)CC.[Cl-].[Cl-]
InChIInChI=1S/C31H68N2O.2ClH/c1-9-16-17-18-19-20-21-22-23-24-25-26-27-30(8)34-31(28-32(10-2,11-3)12-4)29-33(13-5,14-6)15-7;;/h30-31H,9-29H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyISZJOYKEDSBYKB-UHFFFAOYSA-L
XLogP2.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.80
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-methoxyethoxy)dodecane
CID 121368896
2-heptan-2-yloxy-3-(1-heptan-2-yloxyethyl)tetradecane
CID 142533221
[1,3-dichloro-2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]-triethylazanium
CID 87295589
(Z)-19-[(Z)-icos-11-en-2-yl]oxyicos-9-ene
CID 88819107
2-octan-2-yloxyoctane;propane-1,2-diol
CID 174594083
2-octan-2-yloxy-N-propylpentan-1-amine
CID 83046068
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
2-ethoxytridecane
CID 54143367
tetradecan-2-yloxysilane
CID 173015270
O-hexadecan-2-ylhydroxylamine
CID 18799052
1-decan-2-yloxyethylbenzene
CID 102455455

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride?
The IUPAC name of triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride (CID 87295587) is triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride.
What is the SMILES notation for triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride?
The canonical SMILES for triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride is CCCCCCCCCCCCCCC(C)OC(C[N+](CC)(CC)CC)C[N+](CC)(CC)CC.[Cl-].[Cl-].
What is the InChIKey of triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride?
The InChIKey is ISZJOYKEDSBYKB-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H68N2O.2ClH/c1-9-16-17-18-19-20-21-22-23-24-25-26-27-30(8)34-31(28-32(10-2,11-3)12-4)29-33(13-5,14-6)15-7;;/h30-31H,9-29H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride?
triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride has a molecular weight of 555.80 g/mol, XLogP of 2.61, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride is sourced from PubChem (CID 87295587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).