1,1-diethyl-4-phenylpiperazin-1-ium iodide

C14H23IN2 — CID 11581016

IUPAC1,1-diethyl-4-phenylpiperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(c2ccccc2)CC1.[I-]
InChIInChI=1S/C14H23N2.HI/c1-3-16(4-2)12-10-15(11-13-16)14-8-6-5-7-9-14;/h5-9H,3-4,10-13H2,1-2H3;1H/q+1;/p-1
InChIKeyNTWXKRRMVCJCSZ-UHFFFAOYSA-M
MW346.26 g/mol
LogP-0.63
Rot. Bonds3

About 1,1-diethyl-4-phenylpiperazin-1-ium iodide

1,1-diethyl-4-phenylpiperazin-1-ium iodide (PubChem CID 11581016) has the molecular formula C14H23IN2 and a molecular weight of 346.26 g/mol. Its IUPAC name is 1,1-diethyl-4-phenylpiperazin-1-ium iodide.

Molecular Properties

Compound Name1,1-diethyl-4-phenylpiperazin-1-ium iodide
PubChem CID11581016
Molecular FormulaC14H23IN2
Molecular Weight346.26 g/mol
Exact Mass346.09
IUPAC Name1,1-diethyl-4-phenylpiperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(c2ccccc2)CC1.[I-]
InChIInChI=1S/C14H23N2.HI/c1-3-16(4-2)12-10-15(11-13-16)14-8-6-5-7-9-14;/h5-9H,3-4,10-13H2,1-2H3;1H/q+1;/p-1
InChIKeyNTWXKRRMVCJCSZ-UHFFFAOYSA-M
XLogP-0.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 5-0.63
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-phenylpiperazin-1-ium iodide?
The IUPAC name of 1,1-diethyl-4-phenylpiperazin-1-ium iodide (CID 11581016) is 1,1-diethyl-4-phenylpiperazin-1-ium iodide.
What is the SMILES notation for 1,1-diethyl-4-phenylpiperazin-1-ium iodide?
The canonical SMILES for 1,1-diethyl-4-phenylpiperazin-1-ium iodide is CC[N+]1(CC)CCN(c2ccccc2)CC1.[I-].
What is the InChIKey of 1,1-diethyl-4-phenylpiperazin-1-ium iodide?
The InChIKey is NTWXKRRMVCJCSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23N2.HI/c1-3-16(4-2)12-10-15(11-13-16)14-8-6-5-7-9-14;/h5-9H,3-4,10-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-diethyl-4-phenylpiperazin-1-ium iodide?
1,1-diethyl-4-phenylpiperazin-1-ium iodide has a molecular weight of 346.26 g/mol, XLogP of -0.63, 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-phenylpiperazin-1-ium iodide is sourced from PubChem (CID 11581016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).