1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride

C24H44Cl2N4O2 — CID 175685007

IUPAC1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride
SMILESCCCCCn1cc[n+](COCCCCCCOC[n+]2ccn(CCCCC)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C24H44N4O2.2ClH/c1-3-5-9-13-25-15-17-27(21-25)23-29-19-11-7-8-12-20-30-24-28-18-16-26(22-28)14-10-6-4-2;;/h15-18,21-22H,3-14,19-20,23-24H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGIAKWFVRHKJPFE-UHFFFAOYSA-L
MW491.55 g/mol
LogP-1.54
Rot. Bonds19

About 1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride

1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride (PubChem CID 175685007) has the molecular formula C24H44Cl2N4O2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride.

Molecular Properties

Compound Name1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride
PubChem CID175685007
Molecular FormulaC24H44Cl2N4O2
Molecular Weight491.55 g/mol
Exact Mass490.28
IUPAC Name1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride
SMILESCCCCCn1cc[n+](COCCCCCCOC[n+]2ccn(CCCCC)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C24H44N4O2.2ClH/c1-3-5-9-13-25-15-17-27(21-25)23-29-19-11-7-8-12-20-30-24-28-18-16-26(22-28)14-10-6-4-2;;/h15-18,21-22H,3-14,19-20,23-24H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGIAKWFVRHKJPFE-UHFFFAOYSA-L
XLogP-1.54
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 5-1.54
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'}

Analyze 1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride
CID 175686282
1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
CID 101112370
1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
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-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride?
The IUPAC name of 1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride (CID 175685007) is 1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride.
What is the SMILES notation for 1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride?
The canonical SMILES for 1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride is CCCCCn1cc[n+](COCCCCCCOC[n+]2ccn(CCCCC)c2)c1.[Cl-].[Cl-].
What is the InChIKey of 1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride?
The InChIKey is GIAKWFVRHKJPFE-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H44N4O2.2ClH/c1-3-5-9-13-25-15-17-27(21-25)23-29-19-11-7-8-12-20-30-24-28-18-16-26(22-28)14-10-6-4-2;;/h15-18,21-22H,3-14,19-20,23-24H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride?
1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride has a molecular weight of 491.55 g/mol, XLogP of -1.54, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride is sourced from PubChem (CID 175685007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).