(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride

C22H32ClNO2 — CID 22893

IUPAC(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride
SMILESCC[NH+](CC)CCCC(C(=O)O)(c1cccc2ccccc12)C(C)C.[Cl-]
InChIInChI=1S/C22H31NO2.ClH/c1-5-23(6-2)16-10-15-22(17(3)4,21(24)25)20-14-9-12-18-11-7-8-13-19(18)20;/h7-9,11-14,17H,5-6,10,15-16H2,1-4H3,(H,24,25);1H
InChIKeyOANVOSXOHJHAJS-UHFFFAOYSA-N
MW377.96 g/mol
LogP0.53
Rot. Bonds9

About (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride

(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride (PubChem CID 22893) has the molecular formula C22H32ClNO2 and a molecular weight of 377.96 g/mol. Its IUPAC name is (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride.

Molecular Properties

Compound Name(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride
PubChem CID22893
Molecular FormulaC22H32ClNO2
Molecular Weight377.96 g/mol
Exact Mass377.21
IUPAC Name(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride
SMILESCC[NH+](CC)CCCC(C(=O)O)(c1cccc2ccccc12)C(C)C.[Cl-]
InChIInChI=1S/C22H31NO2.ClH/c1-5-23(6-2)16-10-15-22(17(3)4,21(24)25)20-14-9-12-18-11-7-8-13-19(18)20;/h7-9,11-14,17H,5-6,10,15-16H2,1-4H3,(H,24,25);1H
InChIKeyOANVOSXOHJHAJS-UHFFFAOYSA-N
XLogP0.53
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride?
The IUPAC name of (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride (CID 22893) is (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride.
What is the SMILES notation for (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride?
The canonical SMILES for (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride is CC[NH+](CC)CCCC(C(=O)O)(c1cccc2ccccc12)C(C)C.[Cl-].
What is the InChIKey of (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride?
The InChIKey is OANVOSXOHJHAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2.ClH/c1-5-23(6-2)16-10-15-22(17(3)4,21(24)25)20-14-9-12-18-11-7-8-13-19(18)20;/h7-9,11-14,17H,5-6,10,15-16H2,1-4H3,(H,24,25);1H.
What are the key properties of (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride?
(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride has a molecular weight of 377.96 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium chloride is sourced from PubChem (CID 22893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).