1,1-dimethyl-4-phenylpiperazin-1-ium iodide

C12H19IN2 — CID 5911

IUPAC1,1-dimethyl-4-phenylpiperazin-1-ium iodide
SMILESC[N+]1(C)CCN(c2ccccc2)CC1.[I-]
InChIInChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyXFZJGFIKQCCLGK-UHFFFAOYSA-M
MW318.20 g/mol
LogP-1.41
Rot. Bonds1

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

1,1-dimethyl-4-phenylpiperazin-1-ium iodide (PubChem CID 5911) has the molecular formula C12H19IN2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 1,1-dimethyl-4-phenylpiperazin-1-ium iodide.

Molecular Properties

Compound Name1,1-dimethyl-4-phenylpiperazin-1-ium iodide
PubChem CID5911
Molecular FormulaC12H19IN2
Molecular Weight318.20 g/mol
Exact Mass318.06
IUPAC Name1,1-dimethyl-4-phenylpiperazin-1-ium iodide
SMILESC[N+]1(C)CCN(c2ccccc2)CC1.[I-]
InChIInChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyXFZJGFIKQCCLGK-UHFFFAOYSA-M
XLogP-1.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 5-1.41
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-dimethyl-4-phenylpiperazin-1-ium iodide?
The IUPAC name of 1,1-dimethyl-4-phenylpiperazin-1-ium iodide (CID 5911) is 1,1-dimethyl-4-phenylpiperazin-1-ium iodide.
What is the SMILES notation for 1,1-dimethyl-4-phenylpiperazin-1-ium iodide?
The canonical SMILES for 1,1-dimethyl-4-phenylpiperazin-1-ium iodide is C[N+]1(C)CCN(c2ccccc2)CC1.[I-].
What is the InChIKey of 1,1-dimethyl-4-phenylpiperazin-1-ium iodide?
The InChIKey is XFZJGFIKQCCLGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4-phenylpiperazin-1-ium iodide?
1,1-dimethyl-4-phenylpiperazin-1-ium iodide has a molecular weight of 318.20 g/mol, XLogP of -1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-phenylpiperazin-1-ium iodide is sourced from PubChem (CID 5911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).