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

C20H28ClNO2 — CID 23183

IUPAC(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride
SMILESCC(C)C(CCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C20H27NO2.ClH/c1-15(2)20(19(22)23,13-8-14-21(3)4)18-12-7-10-16-9-5-6-11-17(16)18;/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,22,23);1H
InChIKeyQCLRJCJGNAQPSJ-UHFFFAOYSA-N
MW349.90 g/mol
LogP-0.25
Rot. Bonds7

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

(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride (PubChem CID 23183) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride.

Molecular Properties

Compound Name(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride
PubChem CID23183
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride
SMILESCC(C)C(CCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C20H27NO2.ClH/c1-15(2)20(19(22)23,13-8-14-21(3)4)18-12-7-10-16-9-5-6-11-17(16)18;/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,22,23);1H
InChIKeyQCLRJCJGNAQPSJ-UHFFFAOYSA-N
XLogP-0.25
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 5-0.25
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)-dimethylazanium chloride?
The IUPAC name of (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride (CID 23183) is (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride.
What is the SMILES notation for (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride?
The canonical SMILES for (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride is CC(C)C(CCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-].
What is the InChIKey of (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride?
The InChIKey is QCLRJCJGNAQPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c1-15(2)20(19(22)23,13-8-14-21(3)4)18-12-7-10-16-9-5-6-11-17(16)18;/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,22,23);1H.
What are the key properties of (4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride?
(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium chloride has a molecular weight of 349.90 g/mol, XLogP of -0.25, 7 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)-dimethylazanium chloride is sourced from PubChem (CID 23183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).