methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide

C8H17IN2O2 — CID 54583485

IUPACmethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide
SMILESCOC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C8H17N2O2.HI/c1-10(2)6-4-9(5-7-10)8(11)12-3;/h4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyHOUNZWPTIHQWFN-UHFFFAOYSA-M
MW300.14 g/mol
LogP-2.85
Rot. Bonds

About methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide

methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide (PubChem CID 54583485) has the molecular formula C8H17IN2O2 and a molecular weight of 300.14 g/mol. Its IUPAC name is methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide.

Molecular Properties

Compound Namemethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide
PubChem CID54583485
Molecular FormulaC8H17IN2O2
Molecular Weight300.14 g/mol
Exact Mass300.03
IUPAC Namemethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide
SMILESCOC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C8H17N2O2.HI/c1-10(2)6-4-9(5-7-10)8(11)12-3;/h4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyHOUNZWPTIHQWFN-UHFFFAOYSA-M
XLogP-2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 5-2.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide?
The IUPAC name of methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide (CID 54583485) is methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide.
What is the SMILES notation for methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide?
The canonical SMILES for methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide is COC(=O)N1CC[N+](C)(C)CC1.[I-].
What is the InChIKey of methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide?
The InChIKey is HOUNZWPTIHQWFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2O2.HI/c1-10(2)6-4-9(5-7-10)8(11)12-3;/h4-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide?
methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide has a molecular weight of 300.14 g/mol, XLogP of -2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide is sourced from PubChem (CID 54583485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).