1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride

C18H22ClNO — CID 44658961

IUPAC1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride
SMILES[Cl-].c1ccc2c3c(c(C[NH+]4CCCCC4)cc2c1)COC3
InChIInChI=1S/C18H21NO.ClH/c1-4-8-19(9-5-1)11-15-10-14-6-2-3-7-16(14)18-13-20-12-17(15)18;/h2-3,6-7,10H,1,4-5,8-9,11-13H2;1H
InChIKeyRSQDJQVWCJZGEG-UHFFFAOYSA-N
MW303.83 g/mol
LogP-0.56
Rot. Bonds2

About 1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride

1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride (PubChem CID 44658961) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride.

Molecular Properties

Compound Name1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride
PubChem CID44658961
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride
SMILES[Cl-].c1ccc2c3c(c(C[NH+]4CCCCC4)cc2c1)COC3
InChIInChI=1S/C18H21NO.ClH/c1-4-8-19(9-5-1)11-15-10-14-6-2-3-7-16(14)18-13-20-12-17(15)18;/h2-3,6-7,10H,1,4-5,8-9,11-13H2;1H
InChIKeyRSQDJQVWCJZGEG-UHFFFAOYSA-N
XLogP-0.56
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride?
The IUPAC name of 1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride (CID 44658961) is 1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride.
What is the SMILES notation for 1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride?
The canonical SMILES for 1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride is [Cl-].c1ccc2c3c(c(C[NH+]4CCCCC4)cc2c1)COC3.
What is the InChIKey of 1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride?
The InChIKey is RSQDJQVWCJZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO.ClH/c1-4-8-19(9-5-1)11-15-10-14-6-2-3-7-16(14)18-13-20-12-17(15)18;/h2-3,6-7,10H,1,4-5,8-9,11-13H2;1H.
What are the key properties of 1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride?
1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride has a molecular weight of 303.83 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride is sourced from PubChem (CID 44658961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).