2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride

C23H32ClNO2 — CID 23022

IUPAC2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride
SMILESCC(C)C(CCC[NH+]1CCCCC1)(C(=O)O)c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C23H31NO2.ClH/c1-18(2)23(22(25)26,14-9-17-24-15-6-3-7-16-24)21-13-8-11-19-10-4-5-12-20(19)21;/h4-5,8,10-13,18H,3,6-7,9,14-17H2,1-2H3,(H,25,26);1H
InChIKeyMVOZKCGANZDCNJ-UHFFFAOYSA-N
MW389.97 g/mol
LogP0.67
Rot. Bonds7

About 2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride

2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride (PubChem CID 23022) has the molecular formula C23H32ClNO2 and a molecular weight of 389.97 g/mol. Its IUPAC name is 2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride.

Molecular Properties

Compound Name2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride
PubChem CID23022
Molecular FormulaC23H32ClNO2
Molecular Weight389.97 g/mol
Exact Mass389.21
IUPAC Name2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride
SMILESCC(C)C(CCC[NH+]1CCCCC1)(C(=O)O)c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C23H31NO2.ClH/c1-18(2)23(22(25)26,14-9-17-24-15-6-3-7-16-24)21-13-8-11-19-10-4-5-12-20(19)21;/h4-5,8,10-13,18H,3,6-7,9,14-17H2,1-2H3,(H,25,26);1H
InChIKeyMVOZKCGANZDCNJ-UHFFFAOYSA-N
XLogP0.67
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.97
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride?
The IUPAC name of 2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride (CID 23022) is 2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride.
What is the SMILES notation for 2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride?
The canonical SMILES for 2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride is CC(C)C(CCC[NH+]1CCCCC1)(C(=O)O)c1cccc2ccccc12.[Cl-].
What is the InChIKey of 2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride?
The InChIKey is MVOZKCGANZDCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2.ClH/c1-18(2)23(22(25)26,14-9-17-24-15-6-3-7-16-24)21-13-8-11-19-10-4-5-12-20(19)21;/h4-5,8,10-13,18H,3,6-7,9,14-17H2,1-2H3,(H,25,26);1H.
What are the key properties of 2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride?
2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride has a molecular weight of 389.97 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 2-naphthalen-1-yl-5-piperidin-1-ium-1-yl-2-propan-2-ylpentanoic acid chloride is sourced from PubChem (CID 23022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).