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

C48H82N2O4 — CID 146337293

IUPAC2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOc1cc(CC(CCN(C)C)C(=O)O)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)n1
InChIInChI=1S/C48H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-53-46-42-44(41-45(48(51)52)37-38-50(3)4)43-47(49-46)54-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-43,45H,5-12,17-18,23-41H2,1-4H3,(H,51,52)/b15-13-,16-14-,21-19-,22-20-
InChIKeyZTVODGRMZANINO-KWXKLSQISA-N
MW751.19 g/mol
LogP13.66
Rot. Bonds38

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

2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid (PubChem CID 146337293) has the molecular formula C48H82N2O4 and a molecular weight of 751.19 g/mol. Its IUPAC name is 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid.

Molecular Properties

Compound Name2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid
PubChem CID146337293
Molecular FormulaC48H82N2O4
Molecular Weight751.19 g/mol
Exact Mass750.63
IUPAC Name2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOc1cc(CC(CCN(C)C)C(=O)O)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)n1
InChIInChI=1S/C48H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-53-46-42-44(41-45(48(51)52)37-38-50(3)4)43-47(49-46)54-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-43,45H,5-12,17-18,23-41H2,1-4H3,(H,51,52)/b15-13-,16-14-,21-19-,22-20-
InChIKeyZTVODGRMZANINO-KWXKLSQISA-N
XLogP13.66
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.19
LogP ≤ 513.66
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]-4-(dimethylamino)butanoic 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]-3-(dimethylamino)propanoic acid
CID 155150281
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
1-O-octadeca-9,12-dienyl 3-O-octadecyl 2-[3-(dimethylamino)propyl]propanedioate
CID 91201587
bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate
CID 76830266
1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate
CID 134388273
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 169075524
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
CID 139897007

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid?
The IUPAC name of 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid (CID 146337293) is 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid.
What is the SMILES notation for 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid?
The canonical SMILES for 2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCOc1cc(CC(CCN(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]-4-(dimethylamino)butanoic acid?
The InChIKey is ZTVODGRMZANINO-KWXKLSQISA-N. The full InChI is InChI=1S/C48H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-53-46-42-44(41-45(48(51)52)37-38-50(3)4)43-47(49-46)54-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-43,45H,5-12,17-18,23-41H2,1-4H3,(H,51,52)/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]-4-(dimethylamino)butanoic acid?
2-[[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]methyl]-4-(dimethylamino)butanoic acid has a molecular weight of 751.19 g/mol, XLogP of 13.66, 38 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]-4-(dimethylamino)butanoic acid is sourced from PubChem (CID 146337293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).