[7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate

C53H98N2O5 — CID 170187346

IUPAC[7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC(O)C(CCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CNCCCN(C)C
InChIInChI=1S/C53H98N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-52(57)59-47-38-33-34-42-51(56)50(49-54-45-40-46-55(3)4)41-37-39-48-60-53(58)44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,50-51,54,56H,5-12,17-18,23-49H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyZYKVPVXUDFJJFB-KWXKLSQISA-N
MW843.38 g/mol
LogP13.95
Rot. Bonds46

About [7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate

[7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 170187346) has the molecular formula C53H98N2O5 and a molecular weight of 843.38 g/mol. Its IUPAC name is [7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID170187346
Molecular FormulaC53H98N2O5
Molecular Weight843.38 g/mol
Exact Mass842.75
IUPAC Name[7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC(O)C(CCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CNCCCN(C)C
InChIInChI=1S/C53H98N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-52(57)59-47-38-33-34-42-51(56)50(49-54-45-40-46-55(3)4)41-37-39-48-60-53(58)44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,50-51,54,56H,5-12,17-18,23-49H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyZYKVPVXUDFJJFB-KWXKLSQISA-N
XLogP13.95
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.38
LogP ≤ 513.95
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 [7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 170187415
(6Z,9Z,29Z,32Z)-20-[[2-(dimethylamino)ethylamino]methyl]octatriaconta-6,9,29,32-tetraen-19-ol
CID 176897450
[7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170187356
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
[(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate
CID 138221654
[(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 138205289
[15-(1,3-dihydroxyoctadecan-2-ylamino)-15-oxopentadecyl] (11Z,14Z)-icosa-11,14-dienoate
CID 138244012

Frequently Asked Questions

What is the IUPAC name of [7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 170187346) is [7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC(O)C(CCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CNCCCN(C)C.
What is the InChIKey of [7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ZYKVPVXUDFJJFB-KWXKLSQISA-N. The full InChI is InChI=1S/C53H98N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-52(57)59-47-38-33-34-42-51(56)50(49-54-45-40-46-55(3)4)41-37-39-48-60-53(58)44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,50-51,54,56H,5-12,17-18,23-49H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of [7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate?
[7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 843.38 g/mol, XLogP of 13.95, 46 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 170187346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).