[2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C55H102N2O5 — CID 171658640

IUPAC[2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCC/C=C\CCC(=O)N(CCCN(C)C)CC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C55H102N2O5/c1-6-9-12-15-18-20-22-24-26-28-30-32-35-38-41-45-54(59)61-50-52(49-57(48-43-47-56(4)5)53(58)44-40-37-34-17-14-11-8-3)51-62-55(60)46-42-39-36-33-31-29-27-25-23-21-19-16-13-10-7-2/h24-27,34,37,52H,6-23,28-33,35-36,38-51H2,1-5H3/b26-24-,27-25-,37-34-
InChIKeyBFKDAWPAYZSGBQ-SZKCPTFLSA-N
MW871.43 g/mol
LogP15.46
Rot. Bonds47

About [2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 171658640) has the molecular formula C55H102N2O5 and a molecular weight of 871.43 g/mol. Its IUPAC name is [2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID171658640
Molecular FormulaC55H102N2O5
Molecular Weight871.43 g/mol
Exact Mass870.78
IUPAC Name[2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCC/C=C\CCC(=O)N(CCCN(C)C)CC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C55H102N2O5/c1-6-9-12-15-18-20-22-24-26-28-30-32-35-38-41-45-54(59)61-50-52(49-57(48-43-47-56(4)5)53(58)44-40-37-34-17-14-11-8-3)51-62-55(60)46-42-39-36-33-31-29-27-25-23-21-19-16-13-10-7-2/h24-27,34,37,52H,6-23,28-33,35-36,38-51H2,1-5H3/b26-24-,27-25-,37-34-
InChIKeyBFKDAWPAYZSGBQ-SZKCPTFLSA-N
XLogP15.46
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.43
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate
CID 171658621
1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate
CID 171658989
N-[3-(dimethylamino)propyl]-N-[3-methoxy-2-(methoxymethyl)propyl]nonanamide
CID 171658647
8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate
CID 171658620
N-[4-(dimethylamino)butyl]-N-[3-methoxy-2-(methoxymethyl)propyl]nonanamide
CID 171659044
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate
CID 172639333
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
CID 157466500
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate
CID 175901714
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170618882

Frequently Asked Questions

What is the IUPAC name of [2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 171658640) is [2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCC/C=C\CCC(=O)N(CCCN(C)C)CC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is BFKDAWPAYZSGBQ-SZKCPTFLSA-N. The full InChI is InChI=1S/C55H102N2O5/c1-6-9-12-15-18-20-22-24-26-28-30-32-35-38-41-45-54(59)61-50-52(49-57(48-43-47-56(4)5)53(58)44-40-37-34-17-14-11-8-3)51-62-55(60)46-42-39-36-33-31-29-27-25-23-21-19-16-13-10-7-2/h24-27,34,37,52H,6-23,28-33,35-36,38-51H2,1-5H3/b26-24-,27-25-,37-34-.
What are the key properties of [2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 871.43 g/mol, XLogP of 15.46, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 171658640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).