2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride

C14H14Cl2N2 — CID 90470457

IUPAC2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESClc1ccc(CC2=[NH+]CCN2)c2ccccc12.[Cl-]
InChIInChI=1S/C14H13ClN2.ClH/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13;/h1-6H,7-9H2,(H,16,17);1H
InChIKeyJOJMOKBPTKPWER-UHFFFAOYSA-N
MW281.19 g/mol
LogP-1.88
Rot. Bonds2

About 2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride

2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride (PubChem CID 90470457) has the molecular formula C14H14Cl2N2 and a molecular weight of 281.19 g/mol. Its IUPAC name is 2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride
PubChem CID90470457
Molecular FormulaC14H14Cl2N2
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESClc1ccc(CC2=[NH+]CCN2)c2ccccc12.[Cl-]
InChIInChI=1S/C14H13ClN2.ClH/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13;/h1-6H,7-9H2,(H,16,17);1H
InChIKeyJOJMOKBPTKPWER-UHFFFAOYSA-N
XLogP-1.88
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride?
The IUPAC name of 2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride (CID 90470457) is 2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride.
What is the SMILES notation for 2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride?
The canonical SMILES for 2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride is Clc1ccc(CC2=[NH+]CCN2)c2ccccc12.[Cl-].
What is the InChIKey of 2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride?
The InChIKey is JOJMOKBPTKPWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2.ClH/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13;/h1-6H,7-9H2,(H,16,17);1H.
What are the key properties of 2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride?
2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride has a molecular weight of 281.19 g/mol, XLogP of -1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium chloride is sourced from PubChem (CID 90470457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).