(2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate

C51H88N2O6 — CID 123388783

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CN(C)CCCCCC(=O)On2c(O)ccc2O)O1
InChIInChI=1S/C51H88N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42-51(43-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)57-46-47(58-51)45-52(3)44-38-34-35-39-50(56)59-53-48(54)40-41-49(53)55/h12-15,18-21,40-41,47,54-55H,4-11,16-17,22-39,42-46H2,1-3H3
InChIKeyCMZGUWVDBSHDDW-UHFFFAOYSA-N
MW825.27 g/mol
LogP13.87
Rot. Bonds39

About (2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate (PubChem CID 123388783) has the molecular formula C51H88N2O6 and a molecular weight of 825.27 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate
PubChem CID123388783
Molecular FormulaC51H88N2O6
Molecular Weight825.27 g/mol
Exact Mass824.66
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CN(C)CCCCCC(=O)On2c(O)ccc2O)O1
InChIInChI=1S/C51H88N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42-51(43-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)57-46-47(58-51)45-52(3)44-38-34-35-39-50(56)59-53-48(54)40-41-49(53)55/h12-15,18-21,40-41,47,54-55H,4-11,16-17,22-39,42-46H2,1-3H3
InChIKeyCMZGUWVDBSHDDW-UHFFFAOYSA-N
XLogP13.87
TPSA93.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.27
LogP ≤ 513.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid
CID 76686099
(2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate
CID 88586181
2-[2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]ethyl]guanidine
CID 58069475
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
2-[2,2-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 166138256
N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
CID 76686125
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
CID 76686072
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate
CID 58069647
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
2-[2-[(6Z,9Z)-octadeca-6,9-dienyl]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]-1,3-dioxolan-4-yl]ethanol
CID 70807768

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate (CID 123388783) is (2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CN(C)CCCCCC(=O)On2c(O)ccc2O)O1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate?
The InChIKey is CMZGUWVDBSHDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H88N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42-51(43-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)57-46-47(58-51)45-52(3)44-38-34-35-39-50(56)59-53-48(54)40-41-49(53)55/h12-15,18-21,40-41,47,54-55H,4-11,16-17,22-39,42-46H2,1-3H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate has a molecular weight of 825.27 g/mol, XLogP of 13.87, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate is sourced from PubChem (CID 123388783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).