2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid

C47H80N2O4 — CID 155150281

IUPAC2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOc1cc(CC(CN(C)C)C(=O)O)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)n1
InChIInChI=1S/C47H80N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-52-45-40-43(39-44(47(50)51)42-49(3)4)41-46(48-45)53-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-41,44H,5-12,17-18,23-39,42H2,1-4H3,(H,50,51)/b15-13-,16-14-,21-19-,22-20-
InChIKeyICXBKELFIHWWMD-KWXKLSQISA-N
MW737.17 g/mol
LogP13.27
Rot. Bonds37

About 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid

2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid (PubChem CID 155150281) has the molecular formula C47H80N2O4 and a molecular weight of 737.17 g/mol. Its IUPAC name is 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid
PubChem CID155150281
Molecular FormulaC47H80N2O4
Molecular Weight737.17 g/mol
Exact Mass736.61
IUPAC Name2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOc1cc(CC(CN(C)C)C(=O)O)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)n1
InChIInChI=1S/C47H80N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-52-45-40-43(39-44(47(50)51)42-49(3)4)41-46(48-45)53-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-41,44H,5-12,17-18,23-39,42H2,1-4H3,(H,50,51)/b15-13-,16-14-,21-19-,22-20-
InChIKeyICXBKELFIHWWMD-KWXKLSQISA-N
XLogP13.27
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.17
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid
CID 146337293
1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine
CID 86296864
3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid
CID 175132471
2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid
CID 146337289
2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide
CID 90399327
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
[3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate
CID 156632776
(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
CID 87343629
1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol
CID 76763333
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
CID 139897007
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid
CID 129209509

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid?
The IUPAC name of 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid (CID 155150281) is 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid.
What is the SMILES notation for 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid?
The canonical SMILES for 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCOc1cc(CC(CN(C)C)C(=O)O)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)n1.
What is the InChIKey of 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid?
The InChIKey is ICXBKELFIHWWMD-KWXKLSQISA-N. The full InChI is InChI=1S/C47H80N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-52-45-40-43(39-44(47(50)51)42-49(3)4)41-46(48-45)53-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-41,44H,5-12,17-18,23-39,42H2,1-4H3,(H,50,51)/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid?
2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid has a molecular weight of 737.17 g/mol, XLogP of 13.27, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-3-(dimethylamino)propanoic acid is sourced from PubChem (CID 155150281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).