1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide

C25H68I4N4O4 — CID 173321778

IUPAC1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide
SMILESCCOCC(COCC)(COCC)COCC.CN(C)C.CN(C)C.CN(C)C.CN(C)C.I.I.I.I
InChIInChI=1S/C13H28O4.4C3H9N.4HI/c1-5-14-9-13(10-15-6-2,11-16-7-3)12-17-8-4;4*1-4(2)3;;;;/h5-12H2,1-4H3;4*1-3H3;4*1H
InChIKeyHLBQORRFUIXDDF-UHFFFAOYSA-N
MW996.46 g/mol
LogP5.30
Rot. Bonds12

About 1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide

1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide (PubChem CID 173321778) has the molecular formula C25H68I4N4O4 and a molecular weight of 996.46 g/mol. Its IUPAC name is 1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide.

Molecular Properties

Compound Name1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide
PubChem CID173321778
Molecular FormulaC25H68I4N4O4
Molecular Weight996.46 g/mol
Exact Mass996.14
IUPAC Name1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide
SMILESCCOCC(COCC)(COCC)COCC.CN(C)C.CN(C)C.CN(C)C.CN(C)C.I.I.I.I
InChIInChI=1S/C13H28O4.4C3H9N.4HI/c1-5-14-9-13(10-15-6-2,11-16-7-3)12-17-8-4;4*1-4(2)3;;;;/h5-12H2,1-4H3;4*1-3H3;4*1H
InChIKeyHLBQORRFUIXDDF-UHFFFAOYSA-N
XLogP5.30
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-2,2-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]propane
CID 123158943
1-bromo-2-(bromomethyl)-2-(ethoxymethyl)butane
CID 103985337
1-ethoxy-2-[[2-(ethoxymethyl)-3-(3-tritiopropoxy)-2-(3-tritiopropoxymethyl)propoxy]methyl]-3-(3-tritiopropoxy)-2-(3-tritiopropoxymethyl)propane
CID 163599128
3-ethoxy-N,N,2,2-tetramethylpropan-1-amine
CID 90227656
6,6-bis(ethoxymethyl)undecane
CID 89106537
ethane;1-ethoxy-2,2-bis(methoxymethyl)butane;vanadium
CID 144965251
2-(dimethylamino)-2-(ethoxymethyl)propane-1,3-diol
CID 174350180
4,4-bis(ethoxymethyl)-2-methylhexane
CID 89107052
4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane
CID 159037908
2-(ethoxymethyl)-2-ethylpropane-1,3-diol;2-(ethoxymethyl)-2-methylpropane-1,3-diol;methane
CID 160847365
1-ethoxy-3-(5-tritiopentoxy)-2,2-bis(5-tritiopentoxymethyl)propane
CID 163506336
ethane;1-ethoxy-2,2-dimethylpropane
CID 155734553

Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide?
The IUPAC name of 1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide (CID 173321778) is 1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide.
What is the SMILES notation for 1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide?
The canonical SMILES for 1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide is CCOCC(COCC)(COCC)COCC.CN(C)C.CN(C)C.CN(C)C.CN(C)C.I.I.I.I.
What is the InChIKey of 1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide?
The InChIKey is HLBQORRFUIXDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4.4C3H9N.4HI/c1-5-14-9-13(10-15-6-2,11-16-7-3)12-17-8-4;4*1-4(2)3;;;;/h5-12H2,1-4H3;4*1-3H3;4*1H.
What are the key properties of 1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide?
1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide has a molecular weight of 996.46 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxy-2,2-bis(ethoxymethyl)propane;tetrakis(N,N-dimethylmethanamine);tetrahydroiodide is sourced from PubChem (CID 173321778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).