1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol

C27H56N2O3 — CID 155602720

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CN1CCN(CCO)CC1
InChIInChI=1S/C27H56N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32-26-27(31)25-29-20-18-28(19-21-29)22-23-30/h27,30-31H,2-26H2,1H3
InChIKeyOADWJCGXAKUPQO-UHFFFAOYSA-N
MW456.76 g/mol
LogP5.24
Rot. Bonds23

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol

1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol (PubChem CID 155602720) has the molecular formula C27H56N2O3 and a molecular weight of 456.76 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol
PubChem CID155602720
Molecular FormulaC27H56N2O3
Molecular Weight456.76 g/mol
Exact Mass456.43
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CN1CCN(CCO)CC1
InChIInChI=1S/C27H56N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32-26-27(31)25-29-20-18-28(19-21-29)22-23-30/h27,30-31H,2-26H2,1H3
InChIKeyOADWJCGXAKUPQO-UHFFFAOYSA-N
XLogP5.24
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol with MolForge

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Related Compounds

1-(2-Ethoxy-3-hexadecyloxypropyl)-4-hydroxy-1-methyl-piperidinium iodide
CID 452116
1-Propanaminium, 2-hydroxy-N,N,N-trimethyl-3-(tridecyloxy)-, chloride (1:1)
CID 109314
[1-(2-Ethoxy-3-hexadecoxypropyl)piperidin-1-ium-1-yl]methanol iodide
CID 44278501
2-Propanol, 1-[bis(2-hydroxyethyl)amino]-3-(octyloxy)-
CID 100032
1-(2-Ethoxy-3-octadecoxypropyl)-1-methylpiperidin-1-ium-4-ol bromide
CID 372658
2-[(3-Hexadecoxy-2-methoxypropyl)-methylamino]ethanol
CID 44278314
(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-dimethylazanium
CID 14522791
(3R,4S,5R)-5-dodecoxy-1-dodecylpiperidine-3,4-diol
CID 132961374
(3R,4S,5S)-5-dodecoxy-1-dodecylpiperidine-3,4-diol
CID 137649788
2-Propanol, 1-[bis(2-hydroxyethyl)amino]-3-(decyloxy)-
CID 106686
(3-(Dodecyloxy)-2-hydroxypropyl)bis(2-hydroxyethyl)methylammonium chloride
CID 21149330
1-(N,N-dimethylamino)-3-(dodecyloxy)propan-2-ol
CID 12591571

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol (CID 155602720) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)CN1CCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol?
The InChIKey is OADWJCGXAKUPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32-26-27(31)25-29-20-18-28(19-21-29)22-23-30/h27,30-31H,2-26H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol has a molecular weight of 456.76 g/mol, XLogP of 5.24, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-octadecoxypropan-2-ol is sourced from PubChem (CID 155602720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).