1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide

C18H25IN2 — CID 127041546

IUPAC1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(c2ccc3ccccc3c2)CC1.[I-]
InChIInChI=1S/C18H25N2.HI/c1-3-20(4-2)13-11-19(12-14-20)18-10-9-16-7-5-6-8-17(16)15-18;/h5-10,15H,3-4,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyIMLGLMRQYWPTFE-UHFFFAOYSA-M
MW396.32 g/mol
LogP0.52
Rot. Bonds3

About 1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide

1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide (PubChem CID 127041546) has the molecular formula C18H25IN2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide.

Molecular Properties

Compound Name1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide
PubChem CID127041546
Molecular FormulaC18H25IN2
Molecular Weight396.32 g/mol
Exact Mass396.11
IUPAC Name1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(c2ccc3ccccc3c2)CC1.[I-]
InChIInChI=1S/C18H25N2.HI/c1-3-20(4-2)13-11-19(12-14-20)18-10-9-16-7-5-6-8-17(16)15-18;/h5-10,15H,3-4,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyIMLGLMRQYWPTFE-UHFFFAOYSA-M
XLogP0.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide?
The IUPAC name of 1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide (CID 127041546) is 1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide.
What is the SMILES notation for 1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide?
The canonical SMILES for 1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide is CC[N+]1(CC)CCN(c2ccc3ccccc3c2)CC1.[I-].
What is the InChIKey of 1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide?
The InChIKey is IMLGLMRQYWPTFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25N2.HI/c1-3-20(4-2)13-11-19(12-14-20)18-10-9-16-7-5-6-8-17(16)15-18;/h5-10,15H,3-4,11-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide?
1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide has a molecular weight of 396.32 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-4-naphthalen-2-ylpiperazin-1-ium iodide is sourced from PubChem (CID 127041546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).