1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium

C20H29ClN2O+2 — CID 7479483

IUPAC1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](CCCCOc2c(Cl)ccc3ccccc23)CC1
InChIInChI=1S/C20H27ClN2O/c1-2-22-12-14-23(15-13-22)11-5-6-16-24-20-18-8-4-3-7-17(18)9-10-19(20)21/h3-4,7-10H,2,5-6,11-16H2,1H3/p+2
InChIKeyRHDHFKCOMRFDCE-UHFFFAOYSA-P
MW348.92 g/mol
LogP1.46
Rot. Bonds7

About 1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium

1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium (PubChem CID 7479483) has the molecular formula C20H29ClN2O+2 and a molecular weight of 348.92 g/mol. Its IUPAC name is 1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium
PubChem CID7479483
Molecular FormulaC20H29ClN2O+2
Molecular Weight348.92 g/mol
Exact Mass348.20
IUPAC Name1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](CCCCOc2c(Cl)ccc3ccccc23)CC1
InChIInChI=1S/C20H27ClN2O/c1-2-22-12-14-23(15-13-22)11-5-6-16-24-20-18-8-4-3-7-17(18)9-10-19(20)21/h3-4,7-10H,2,5-6,11-16H2,1H3/p+2
InChIKeyRHDHFKCOMRFDCE-UHFFFAOYSA-P
XLogP1.46
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium (CID 7479483) is 1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium is CC[NH+]1CC[NH+](CCCCOc2c(Cl)ccc3ccccc23)CC1.
What is the InChIKey of 1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium?
The InChIKey is RHDHFKCOMRFDCE-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H27ClN2O/c1-2-22-12-14-23(15-13-22)11-5-6-16-24-20-18-8-4-3-7-17(18)9-10-19(20)21/h3-4,7-10H,2,5-6,11-16H2,1H3/p+2.
What are the key properties of 1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium?
1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium has a molecular weight of 348.92 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 7479483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).