1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride

C26H25Cl4NO2 — CID 88737595

IUPAC1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride
SMILESClc1ccc(C[N+]2(CCOc3ccc4c(c3)oc3cc(Cl)ccc34)CCCCC2)c(Cl)c1.[Cl-]
InChIInChI=1S/C26H25Cl3NO2.ClH/c27-19-5-4-18(24(29)14-19)17-30(10-2-1-3-11-30)12-13-31-21-7-9-23-22-8-6-20(28)15-25(22)32-26(23)16-21;/h4-9,14-16H,1-3,10-13,17H2;1H/q+1;/p-1
InChIKeySMWWPPOYJWRCFL-UHFFFAOYSA-M
MW525.30 g/mol
LogP5.13
Rot. Bonds6

About 1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride

1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride (PubChem CID 88737595) has the molecular formula C26H25Cl4NO2 and a molecular weight of 525.30 g/mol. Its IUPAC name is 1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride.

Molecular Properties

Compound Name1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride
PubChem CID88737595
Molecular FormulaC26H25Cl4NO2
Molecular Weight525.30 g/mol
Exact Mass523.06
IUPAC Name1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride
SMILESClc1ccc(C[N+]2(CCOc3ccc4c(c3)oc3cc(Cl)ccc34)CCCCC2)c(Cl)c1.[Cl-]
InChIInChI=1S/C26H25Cl3NO2.ClH/c27-19-5-4-18(24(29)14-19)17-30(10-2-1-3-11-30)12-13-31-21-7-9-23-22-8-6-20(28)15-25(22)32-26(23)16-21;/h4-9,14-16H,1-3,10-13,17H2;1H/q+1;/p-1
InChIKeySMWWPPOYJWRCFL-UHFFFAOYSA-M
XLogP5.13
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.30
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride?
The IUPAC name of 1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride (CID 88737595) is 1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride.
What is the SMILES notation for 1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride?
The canonical SMILES for 1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride is Clc1ccc(C[N+]2(CCOc3ccc4c(c3)oc3cc(Cl)ccc34)CCCCC2)c(Cl)c1.[Cl-].
What is the InChIKey of 1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride?
The InChIKey is SMWWPPOYJWRCFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25Cl3NO2.ClH/c27-19-5-4-18(24(29)14-19)17-30(10-2-1-3-11-30)12-13-31-21-7-9-23-22-8-6-20(28)15-25(22)32-26(23)16-21;/h4-9,14-16H,1-3,10-13,17H2;1H/q+1;/p-1.
What are the key properties of 1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride?
1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride has a molecular weight of 525.30 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-chlorodibenzofuran-3-yl)oxyethyl]-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium chloride is sourced from PubChem (CID 88737595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).