1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium

C8H18IN2+ — CID 130433567

IUPAC1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium
SMILESCN1CC[N+](C)(CCI)CC1
InChIInChI=1S/C8H18IN2/c1-10-4-7-11(2,6-3-9)8-5-10/h3-8H2,1-2H3/q+1
InChIKeySMJSMZJWVFLKIM-UHFFFAOYSA-N
MW269.15 g/mol
LogP0.81
Rot. Bonds2

About 1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium

1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium (PubChem CID 130433567) has the molecular formula C8H18IN2+ and a molecular weight of 269.15 g/mol. Its IUPAC name is 1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium.

Molecular Properties

Compound Name1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium
PubChem CID130433567
Molecular FormulaC8H18IN2+
Molecular Weight269.15 g/mol
Exact Mass269.05
IUPAC Name1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium
SMILESCN1CC[N+](C)(CCI)CC1
InChIInChI=1S/C8H18IN2/c1-10-4-7-11(2,6-3-9)8-5-10/h3-8H2,1-2H3/q+1
InChIKeySMJSMZJWVFLKIM-UHFFFAOYSA-N
XLogP0.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium?
The IUPAC name of 1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium (CID 130433567) is 1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium.
What is the SMILES notation for 1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium?
The canonical SMILES for 1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium is CN1CC[N+](C)(CCI)CC1.
What is the InChIKey of 1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium?
The InChIKey is SMJSMZJWVFLKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18IN2/c1-10-4-7-11(2,6-3-9)8-5-10/h3-8H2,1-2H3/q+1.
What are the key properties of 1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium?
1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium has a molecular weight of 269.15 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodoethyl)-1,4-dimethylpiperazin-1-ium is sourced from PubChem (CID 130433567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).