1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride

C39H74Cl2N4O2 — CID 175686282

IUPAC1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride
SMILESCCCCCCCCCCCCCCn1cc[n+](COCCCOC[n+]2ccn(CCCCCCCCCCCCCC)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C39H74N4O2.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-40-30-32-42(36-40)38-44-34-27-35-45-39-43-33-31-41(37-43)29-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h30-33,36-37H,3-29,34-35,38-39H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYMXUTOBXPYGLTN-UHFFFAOYSA-L
MW701.95 g/mol
LogP4.31
Rot. Bonds34

About 1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride

1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride (PubChem CID 175686282) has the molecular formula C39H74Cl2N4O2 and a molecular weight of 701.95 g/mol. Its IUPAC name is 1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride.

Molecular Properties

Compound Name1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride
PubChem CID175686282
Molecular FormulaC39H74Cl2N4O2
Molecular Weight701.95 g/mol
Exact Mass700.52
IUPAC Name1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride
SMILESCCCCCCCCCCCCCCn1cc[n+](COCCCOC[n+]2ccn(CCCCCCCCCCCCCC)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C39H74N4O2.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-40-30-32-42(36-40)38-44-34-27-35-45-39-43-33-31-41(37-43)29-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h30-33,36-37H,3-29,34-35,38-39H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYMXUTOBXPYGLTN-UHFFFAOYSA-L
XLogP4.31
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.95
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride
CID 175685007
1-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
CID 101112370
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-propyl-3-undecylimidazol-1-ium
CID 87807956

Frequently Asked Questions

What is the IUPAC name of 1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride?
The IUPAC name of 1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride (CID 175686282) is 1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride.
What is the SMILES notation for 1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride?
The canonical SMILES for 1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride is CCCCCCCCCCCCCCn1cc[n+](COCCCOC[n+]2ccn(CCCCCCCCCCCCCC)c2)c1.[Cl-].[Cl-].
What is the InChIKey of 1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride?
The InChIKey is YMXUTOBXPYGLTN-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H74N4O2.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-40-30-32-42(36-40)38-44-34-27-35-45-39-43-33-31-41(37-43)29-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h30-33,36-37H,3-29,34-35,38-39H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride?
1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride has a molecular weight of 701.95 g/mol, XLogP of 4.31, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride is sourced from PubChem (CID 175686282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).