(3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride

C18H24ClNO2 — CID 22886

IUPAC(3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride
SMILESCC[NH+](CC)CCC(C(=O)O)c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C18H23NO2.ClH/c1-3-19(4-2)13-12-17(18(20)21)16-11-7-9-14-8-5-6-10-15(14)16;/h5-11,17H,3-4,12-13H2,1-2H3,(H,20,21);1H
InChIKeyNODSTAXPVFQGFN-UHFFFAOYSA-N
MW321.85 g/mol
LogP-0.67
Rot. Bonds7

About (3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride

(3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride (PubChem CID 22886) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is (3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride.

Molecular Properties

Compound Name(3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride
PubChem CID22886
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name(3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride
SMILESCC[NH+](CC)CCC(C(=O)O)c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C18H23NO2.ClH/c1-3-19(4-2)13-12-17(18(20)21)16-11-7-9-14-8-5-6-10-15(14)16;/h5-11,17H,3-4,12-13H2,1-2H3,(H,20,21);1H
InChIKeyNODSTAXPVFQGFN-UHFFFAOYSA-N
XLogP-0.67
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride?
The IUPAC name of (3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride (CID 22886) is (3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride.
What is the SMILES notation for (3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride?
The canonical SMILES for (3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride is CC[NH+](CC)CCC(C(=O)O)c1cccc2ccccc12.[Cl-].
What is the InChIKey of (3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride?
The InChIKey is NODSTAXPVFQGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2.ClH/c1-3-19(4-2)13-12-17(18(20)21)16-11-7-9-14-8-5-6-10-15(14)16;/h5-11,17H,3-4,12-13H2,1-2H3,(H,20,21);1H.
What are the key properties of (3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride?
(3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride has a molecular weight of 321.85 g/mol, XLogP of -0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium chloride is sourced from PubChem (CID 22886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).