bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate

C83H149NO6 — CID 177270063

IUPACbis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCC(NCCOCCO)C(=O)OC(CCCCCCCC/C=C/C/C=C/CCCCC)CCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C83H149NO6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-79(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)89-82(86)74-73-81(84-75-77-88-78-76-85)83(87)90-80(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40,79-81,84-85H,5-20,29-32,41-78H2,1-4H3/b25-21+,26-22+,27-23+,28-24+,37-33+,38-34+,39-35+,40-36+
InChIKeyFMHAMUVLKQHYBH-VFCGWICASA-N
MW1257.11 g/mol
LogP25.37
Rot. Bonds72

About bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate

bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate (PubChem CID 177270063) has the molecular formula C83H149NO6 and a molecular weight of 1257.11 g/mol. Its IUPAC name is bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate.

Molecular Properties

Compound Namebis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate
PubChem CID177270063
Molecular FormulaC83H149NO6
Molecular Weight1257.11 g/mol
Exact Mass1256.14
IUPAC Namebis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCC(NCCOCCO)C(=O)OC(CCCCCCCC/C=C/C/C=C/CCCCC)CCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C83H149NO6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-79(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)89-82(86)74-73-81(84-75-77-88-78-76-85)83(87)90-80(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40,79-81,84-85H,5-20,29-32,41-78H2,1-4H3/b25-21+,26-22+,27-23+,28-24+,37-33+,38-34+,39-35+,40-36+
InChIKeyFMHAMUVLKQHYBH-VFCGWICASA-N
XLogP25.37
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds72
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.11
LogP ≤ 525.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate with MolForge

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Related Compounds

bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate
CID 176974973
[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate
CID 139503106
4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid
CID 176786113
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357
6-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134735319
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyicosanoic acid
CID 134780813
8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid
CID 138238916
8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid
CID 134736256
10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid
CID 134766345

Frequently Asked Questions

What is the IUPAC name of bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate?
The IUPAC name of bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate (CID 177270063) is bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate.
What is the SMILES notation for bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate?
The canonical SMILES for bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate is CCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCC(NCCOCCO)C(=O)OC(CCCCCCCC/C=C/C/C=C/CCCCC)CCCCCCCC/C=C/C/C=C/CCCCC.
What is the InChIKey of bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate?
The InChIKey is FMHAMUVLKQHYBH-VFCGWICASA-N. The full InChI is InChI=1S/C83H149NO6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-79(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)89-82(86)74-73-81(84-75-77-88-78-76-85)83(87)90-80(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40,79-81,84-85H,5-20,29-32,41-78H2,1-4H3/b25-21+,26-22+,27-23+,28-24+,37-33+,38-34+,39-35+,40-36+.
What are the key properties of bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate?
bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate has a molecular weight of 1257.11 g/mol, XLogP of 25.37, 72 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate is sourced from PubChem (CID 177270063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).