[4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate

C88H160N2O8 — CID 129299193

IUPAC[4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(OCCCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCN(C)C)C(OC(=O)CCN(C)C)C(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C88H160N2O8/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77-93-81-83(95-79-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)87(97-85(91)73-75-89(5)6)88(98-86(92)74-76-90(7)8)84(96-80-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4)82-94-78-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2/h25-32,37-44,83-84,87-88H,9-24,33-36,45-82H2,1-8H3/b29-25-,30-26-,31-27-,32-28-,41-37-,42-38-,43-39-,44-40-
InChIKeyZVZMAMHEIXCIND-JLRABKNBSA-N
MW1374.25 g/mol
LogP24.77
Rot. Bonds77

About [4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate

[4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate (PubChem CID 129299193) has the molecular formula C88H160N2O8 and a molecular weight of 1374.25 g/mol. Its IUPAC name is [4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate
PubChem CID129299193
Molecular FormulaC88H160N2O8
Molecular Weight1374.25 g/mol
Exact Mass1373.22
IUPAC Name[4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(OCCCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCN(C)C)C(OC(=O)CCN(C)C)C(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C88H160N2O8/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77-93-81-83(95-79-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)87(97-85(91)73-75-89(5)6)88(98-86(92)74-76-90(7)8)84(96-80-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4)82-94-78-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2/h25-32,37-44,83-84,87-88H,9-24,33-36,45-82H2,1-8H3/b29-25-,30-26-,31-27-,32-28-,41-37-,42-38-,43-39-,44-40-
InChIKeyZVZMAMHEIXCIND-JLRABKNBSA-N
XLogP24.77
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds77
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001374.25
LogP ≤ 524.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate with MolForge

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Related Compounds

[(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate
CID 88589536
2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate
CID 54294856
1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate
CID 90789334
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate
CID 123442010
(1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 164504582
[1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate
CID 164506711
(1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
CID 164508464
methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate
CID 123754215
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-icos-11-enoate
CID 131763663
[(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate
CID 131765260
[3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate
CID 156632776

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate?
The IUPAC name of [4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate (CID 129299193) is [4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate.
What is the SMILES notation for [4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate?
The canonical SMILES for [4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate is CCCCC/C=C\C/C=C\CCCCCCCCOCC(OCCCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCN(C)C)C(OC(=O)CCN(C)C)C(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate?
The InChIKey is ZVZMAMHEIXCIND-JLRABKNBSA-N. The full InChI is InChI=1S/C88H160N2O8/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77-93-81-83(95-79-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)87(97-85(91)73-75-89(5)6)88(98-86(92)74-76-90(7)8)84(96-80-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4)82-94-78-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2/h25-32,37-44,83-84,87-88H,9-24,33-36,45-82H2,1-8H3/b29-25-,30-26-,31-27-,32-28-,41-37-,42-38-,43-39-,44-40-.
What are the key properties of [4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate?
[4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate has a molecular weight of 1374.25 g/mol, XLogP of 24.77, 77 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 129299193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).