2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol

C15H32N2O2+2 — CID 2059343

IUPAC2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol
SMILESC[C@H]1CCC[C@@H]([NH+]2CC[NH+](CCOCCO)CC2)C1
InChIInChI=1S/C15H30N2O2/c1-14-3-2-4-15(13-14)17-7-5-16(6-8-17)9-11-19-12-10-18/h14-15,18H,2-13H2,1H3/p+2/t14-,15+/m0/s1
InChIKeyHZSLFDRTPGGPNO-LSDHHAIUSA-P
MW272.43 g/mol
LogP-1.64
Rot. Bonds6

About 2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol

2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol (PubChem CID 2059343) has the molecular formula C15H32N2O2+2 and a molecular weight of 272.43 g/mol. Its IUPAC name is 2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol
PubChem CID2059343
Molecular FormulaC15H32N2O2+2
Molecular Weight272.43 g/mol
Exact Mass272.25
IUPAC Name2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol
SMILESC[C@H]1CCC[C@@H]([NH+]2CC[NH+](CCOCCO)CC2)C1
InChIInChI=1S/C15H30N2O2/c1-14-3-2-4-15(13-14)17-7-5-16(6-8-17)9-11-19-12-10-18/h14-15,18H,2-13H2,1H3/p+2/t14-,15+/m0/s1
InChIKeyHZSLFDRTPGGPNO-LSDHHAIUSA-P
XLogP-1.64
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol (CID 2059343) is 2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol is C[C@H]1CCC[C@@H]([NH+]2CC[NH+](CCOCCO)CC2)C1.
What is the InChIKey of 2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol?
The InChIKey is HZSLFDRTPGGPNO-LSDHHAIUSA-P. The full InChI is InChI=1S/C15H30N2O2/c1-14-3-2-4-15(13-14)17-7-5-16(6-8-17)9-11-19-12-10-18/h14-15,18H,2-13H2,1H3/p+2/t14-,15+/m0/s1.
What are the key properties of 2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol?
2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol has a molecular weight of 272.43 g/mol, XLogP of -1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol is sourced from PubChem (CID 2059343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).