2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride

C26H38Cl2N2O2 — CID 22870

IUPAC2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride
SMILESO=C(O)C(CC[NH+]1CCCCC1)(CC[NH+]1CCCCC1)c1cccc2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C26H36N2O2.2ClH/c29-25(30)26(14-20-27-16-5-1-6-17-27,15-21-28-18-7-2-8-19-28)24-13-9-11-22-10-3-4-12-23(22)24;;/h3-4,9-13H,1-2,5-8,14-21H2,(H,29,30);2*1H
InChIKeyJEIWOAARDKXESR-UHFFFAOYSA-N
MW481.51 g/mol
LogP-3.91
Rot. Bonds8

About 2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride

2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride (PubChem CID 22870) has the molecular formula C26H38Cl2N2O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride
PubChem CID22870
Molecular FormulaC26H38Cl2N2O2
Molecular Weight481.51 g/mol
Exact Mass480.23
IUPAC Name2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride
SMILESO=C(O)C(CC[NH+]1CCCCC1)(CC[NH+]1CCCCC1)c1cccc2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C26H36N2O2.2ClH/c29-25(30)26(14-20-27-16-5-1-6-17-27,15-21-28-18-7-2-8-19-28)24-13-9-11-22-10-3-4-12-23(22)24;;/h3-4,9-13H,1-2,5-8,14-21H2,(H,29,30);2*1H
InChIKeyJEIWOAARDKXESR-UHFFFAOYSA-N
XLogP-3.91
TPSA46.18 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 5-3.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride?
The IUPAC name of 2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride (CID 22870) is 2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride.
What is the SMILES notation for 2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride?
The canonical SMILES for 2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride is O=C(O)C(CC[NH+]1CCCCC1)(CC[NH+]1CCCCC1)c1cccc2ccccc12.[Cl-].[Cl-].
What is the InChIKey of 2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride?
The InChIKey is JEIWOAARDKXESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2.2ClH/c29-25(30)26(14-20-27-16-5-1-6-17-27,15-21-28-18-7-2-8-19-28)24-13-9-11-22-10-3-4-12-23(22)24;;/h3-4,9-13H,1-2,5-8,14-21H2,(H,29,30);2*1H.
What are the key properties of 2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride?
2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride has a molecular weight of 481.51 g/mol, XLogP of -3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-piperidin-1-ium-1-yl-2-(2-piperidin-1-ium-1-ylethyl)butanoic acid dichloride is sourced from PubChem (CID 22870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).