4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride

C28H55Cl2N3 — CID 23052324

IUPAC4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride
SMILESCCCCCCCCCCCCCCCCCCN1CCC(CCn2ccnc2)CC1.Cl.Cl
InChIInChI=1S/C28H53N3.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-23-18-28(19-24-30)20-25-31-26-21-29-27-31;;/h21,26-28H,2-20,22-25H2,1H3;2*1H
InChIKeyWWWSAYACTATABE-UHFFFAOYSA-N
MW504.68 g/mol
LogP9.09
Rot. Bonds20

About 4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride

4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride (PubChem CID 23052324) has the molecular formula C28H55Cl2N3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride
PubChem CID23052324
Molecular FormulaC28H55Cl2N3
Molecular Weight504.68 g/mol
Exact Mass503.38
IUPAC Name4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride
SMILESCCCCCCCCCCCCCCCCCCN1CCC(CCn2ccnc2)CC1.Cl.Cl
InChIInChI=1S/C28H53N3.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-23-18-28(19-24-30)20-25-31-26-21-29-27-31;;/h21,26-28H,2-20,22-25H2,1H3;2*1H
InChIKeyWWWSAYACTATABE-UHFFFAOYSA-N
XLogP9.09
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-heptadecoxy-4-(2-imidazol-1-ylethyl)piperidine
CID 23052323
4-butyl-1-octylpiperidine
CID 171570418
1-methyl-4-[2-(1-pentadecylpiperidin-4-yl)ethyl]piperidine;hydrochloride
CID 45263278
4-(4-octylpiperidin-1-yl)butan-1-ol;hydrochloride
CID 71395097
5-(4-hexylpiperidin-1-yl)pentan-1-ol;hydrochloride
CID 23328916
1-(3-imidazol-1-ylpropyl)-4-propylpiperazine
CID 174856512
(4-butylcyclohexyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533216
bis(1-butylimidazole);heptane;dihydrobromide
CID 175107148
4-(4-nonylpiperidin-1-yl)butan-1-ol
CID 71395100
4-(4-octylpiperidin-1-yl)butan-1-ol
CID 71395098
4-butyl-1-heptylpiperidine;formonitrile
CID 175849547
carbonic acid;1-dodecylimidazole
CID 175596781

Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride?
The IUPAC name of 4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride (CID 23052324) is 4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride.
What is the SMILES notation for 4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride?
The canonical SMILES for 4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride is CCCCCCCCCCCCCCCCCCN1CCC(CCn2ccnc2)CC1.Cl.Cl.
What is the InChIKey of 4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride?
The InChIKey is WWWSAYACTATABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N3.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-23-18-28(19-24-30)20-25-31-26-21-29-27-31;;/h21,26-28H,2-20,22-25H2,1H3;2*1H.
What are the key properties of 4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride?
4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride has a molecular weight of 504.68 g/mol, XLogP of 9.09, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride is sourced from PubChem (CID 23052324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).