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

C19H26ClNO2 — CID 22868

IUPAC(4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride
SMILESCCC(CCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C19H25NO2.ClH/c1-4-19(18(21)22,13-8-14-20(2)3)17-12-7-10-15-9-5-6-11-16(15)17;/h5-7,9-12H,4,8,13-14H2,1-3H3,(H,21,22);1H
InChIKeyDJIAPFIMPIWYNG-UHFFFAOYSA-N
MW335.88 g/mol
LogP-0.50
Rot. Bonds7

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

(4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride (PubChem CID 22868) has the molecular formula C19H26ClNO2 and a molecular weight of 335.88 g/mol. Its IUPAC name is (4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride.

Molecular Properties

Compound Name(4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride
PubChem CID22868
Molecular FormulaC19H26ClNO2
Molecular Weight335.88 g/mol
Exact Mass335.17
IUPAC Name(4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride
SMILESCCC(CCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C19H25NO2.ClH/c1-4-19(18(21)22,13-8-14-20(2)3)17-12-7-10-15-9-5-6-11-16(15)17;/h5-7,9-12H,4,8,13-14H2,1-3H3,(H,21,22);1H
InChIKeyDJIAPFIMPIWYNG-UHFFFAOYSA-N
XLogP-0.50
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Ethyl 4-naphthalen-2-ylpiperidine-4-carboxylate;hydrochloride
CID 52942690
4-(Diethylamino)-2-(naphthalen-1-yl)butanoic acid--hydrogen chloride (1/1)
CID 22886
1-Naphthaleneacetic acid, alpha-isopropyl-alpha-(3-piperidinopropyl)-, hydrochloride
CID 23022
1-Naphthaleneacetic acid, alpha-(4-(dimethylamino)butyl)-alpha-isopropyl-, hydrochloride
CID 23152
5-(Dimethylamino)-2-(naphthalen-1-yl)-2-(propan-2-yl)pentanoic acid--hydrogen chloride (1/1)
CID 23183
1-Piperidinebutyric acid, alpha-1-naphthyl-, hydrochloride
CID 201621
1-Naphthaleneacetic acid, alpha-(2-(ethylmethylamino)ethyl)-alpha-isopropyl-, hydrochloride
CID 22088
1-Naphthaleneacetic acid, alpha,alpha-bis(2-piperidinoethyl)-, dihydrochloride
CID 22870
1-Naphthaleneacetic acid, alpha-(2-(dimethylamino)ethyl)-alpha-ethyl-, hydrochloride
CID 22884
1-Naphthaleneacetic acid, alpha-(2-(dimethylamino)ethyl)-, hydrochloride
CID 22888
5-(Diethylamino)-2-(naphthalen-1-yl)-2-(propan-2-yl)pentanoic acid--hydrogen chloride (1/1)
CID 22893
1-Naphthaleneacetic acid, alpha,alpha-bis(2-(dimethylamino)ethyl)-, dihydrochloride
CID 22895

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride?
The IUPAC name of (4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride (CID 22868) is (4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride.
What is the SMILES notation for (4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride?
The canonical SMILES for (4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride is CCC(CCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12.[Cl-].
What is the InChIKey of (4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride?
The InChIKey is DJIAPFIMPIWYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2.ClH/c1-4-19(18(21)22,13-8-14-20(2)3)17-12-7-10-15-9-5-6-11-16(15)17;/h5-7,9-12H,4,8,13-14H2,1-3H3,(H,21,22);1H.
What are the key properties of (4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride?
(4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride has a molecular weight of 335.88 g/mol, XLogP of -0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium chloride is sourced from PubChem (CID 22868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).