(3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride

C20H28ClNO2 — CID 22088

IUPAC(3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride
SMILESCC[NH+](C)CCC(C(=O)O)(c1cccc2ccccc12)C(C)C.[Cl-]
InChIInChI=1S/C20H27NO2.ClH/c1-5-21(4)14-13-20(15(2)3,19(22)23)18-12-8-10-16-9-6-7-11-17(16)18;/h6-12,15H,5,13-14H2,1-4H3,(H,22,23);1H
InChIKeyHVGFPYHJEIWTRN-UHFFFAOYSA-N
MW349.90 g/mol
LogP-0.25
Rot. Bonds7

About (3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride

(3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride (PubChem CID 22088) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is (3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride.

Molecular Properties

Compound Name(3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride
PubChem CID22088
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name(3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride
SMILESCC[NH+](C)CCC(C(=O)O)(c1cccc2ccccc12)C(C)C.[Cl-]
InChIInChI=1S/C20H27NO2.ClH/c1-5-21(4)14-13-20(15(2)3,19(22)23)18-12-8-10-16-9-6-7-11-17(16)18;/h6-12,15H,5,13-14H2,1-4H3,(H,22,23);1H
InChIKeyHVGFPYHJEIWTRN-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 (3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride?
The IUPAC name of (3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride (CID 22088) is (3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride.
What is the SMILES notation for (3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride?
The canonical SMILES for (3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride is CC[NH+](C)CCC(C(=O)O)(c1cccc2ccccc12)C(C)C.[Cl-].
What is the InChIKey of (3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride?
The InChIKey is HVGFPYHJEIWTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c1-5-21(4)14-13-20(15(2)3,19(22)23)18-12-8-10-16-9-6-7-11-17(16)18;/h6-12,15H,5,13-14H2,1-4H3,(H,22,23);1H.
What are the key properties of (3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride?
(3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium 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 (3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-ethyl-methylazanium chloride is sourced from PubChem (CID 22088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).