sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate

C14H25N2NaO2 — CID 177337638

IUPACsodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate
SMILESCC1(C)CCC(N2CCN(CC(=O)[O-])CC2)CC1.[Na+]
InChIInChI=1S/C14H26N2O2.Na/c1-14(2)5-3-12(4-6-14)16-9-7-15(8-10-16)11-13(17)18;/h12H,3-11H2,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyULHPYRSGKCOIFC-UHFFFAOYSA-M
MW276.36 g/mol
LogP-2.67
Rot. Bonds3

About sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate

sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate (PubChem CID 177337638) has the molecular formula C14H25N2NaO2 and a molecular weight of 276.36 g/mol. Its IUPAC name is sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate
PubChem CID177337638
Molecular FormulaC14H25N2NaO2
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC Namesodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate
SMILESCC1(C)CCC(N2CCN(CC(=O)[O-])CC2)CC1.[Na+]
InChIInChI=1S/C14H26N2O2.Na/c1-14(2)5-3-12(4-6-14)16-9-7-15(8-10-16)11-13(17)18;/h12H,3-11H2,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyULHPYRSGKCOIFC-UHFFFAOYSA-M
XLogP-2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate?
The IUPAC name of sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate (CID 177337638) is sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate.
What is the SMILES notation for sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate?
The canonical SMILES for sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate is CC1(C)CCC(N2CCN(CC(=O)[O-])CC2)CC1.[Na+].
What is the InChIKey of sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate?
The InChIKey is ULHPYRSGKCOIFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26N2O2.Na/c1-14(2)5-3-12(4-6-14)16-9-7-15(8-10-16)11-13(17)18;/h12H,3-11H2,1-2H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate?
sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate has a molecular weight of 276.36 g/mol, XLogP of -2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]acetate is sourced from PubChem (CID 177337638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).