1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate)

C38H78N2O6 — CID 24842390

IUPAC1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate)
SMILESCC(O)C(=O)[O-].CC(O)C(=O)[O-].CCCCCCCCCCCC[N+]1(C)CC(C)[N+](C)(CCCCCCCCCCCC)CC1C
InChIInChI=1S/C32H68N2.2C3H6O3/c1-7-9-11-13-15-17-19-21-23-25-27-33(5)29-32(4)34(6,30-31(33)3)28-26-24-22-20-18-16-14-12-10-8-2;2*1-2(4)3(5)6/h31-32H,7-30H2,1-6H3;2*2,4H,1H3,(H,5,6)/q+2;;/p-2
InChIKeyCBJINOYRHBPTER-UHFFFAOYSA-L
MW659.05 g/mol
LogP5.75
Rot. Bonds24

About 1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate)

1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate) (PubChem CID 24842390) has the molecular formula C38H78N2O6 and a molecular weight of 659.05 g/mol. Its IUPAC name is 1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate).

Molecular Properties

Compound Name1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate)
PubChem CID24842390
Molecular FormulaC38H78N2O6
Molecular Weight659.05 g/mol
Exact Mass658.59
IUPAC Name1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate)
SMILESCC(O)C(=O)[O-].CC(O)C(=O)[O-].CCCCCCCCCCCC[N+]1(C)CC(C)[N+](C)(CCCCCCCCCCCC)CC1C
InChIInChI=1S/C32H68N2.2C3H6O3/c1-7-9-11-13-15-17-19-21-23-25-27-33(5)29-32(4)34(6,30-31(33)3)28-26-24-22-20-18-16-14-12-10-8-2;2*1-2(4)3(5)6/h31-32H,7-30H2,1-6H3;2*2,4H,1H3,(H,5,6)/q+2;;/p-2
InChIKeyCBJINOYRHBPTER-UHFFFAOYSA-L
XLogP5.75
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 123689120
dodecylazanium;2-hydroxypropanoate
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CID 15404302
2-hydroxypropanoate;tritriacontan-17-ylazanium
CID 139671154
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
barium(2+);decane;2-propan-2-ylpropanedioate
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2-hydroxydocosanoate
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magnesium 2-(2-pentyltetradecyl)propanedioate
CID 175226063
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
zinc bis(2-hydroxyhexadecanoate)
CID 159204851
azanium 2-hydroxydodecanoate
CID 139935066

Frequently Asked Questions

What is the IUPAC name of 1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate)?
The IUPAC name of 1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate) (CID 24842390) is 1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate).
What is the SMILES notation for 1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate)?
The canonical SMILES for 1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate) is CC(O)C(=O)[O-].CC(O)C(=O)[O-].CCCCCCCCCCCC[N+]1(C)CC(C)[N+](C)(CCCCCCCCCCCC)CC1C.
What is the InChIKey of 1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate)?
The InChIKey is CBJINOYRHBPTER-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H68N2.2C3H6O3/c1-7-9-11-13-15-17-19-21-23-25-27-33(5)29-32(4)34(6,30-31(33)3)28-26-24-22-20-18-16-14-12-10-8-2;2*1-2(4)3(5)6/h31-32H,7-30H2,1-6H3;2*2,4H,1H3,(H,5,6)/q+2;;/p-2.
What are the key properties of 1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate)?
1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate) has a molecular weight of 659.05 g/mol, XLogP of 5.75, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate) is sourced from PubChem (CID 24842390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).