dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride

C40H74ClNO4 — CID 173081856

IUPACdimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(=O)[N+](C)(C)C(=O)CCCCCCCC=CCCCCCCCC.[Cl-]
InChIInChI=1S/C40H74NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42)41(3,4)39(43)37-45-40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22H,5-18,23-37H2,1-4H3;1H/q+1;/p-1
InChIKeyWYNOYGWVKQCGSL-UHFFFAOYSA-M
MW668.49 g/mol
LogP8.74
Rot. Bonds32

About dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride

dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride (PubChem CID 173081856) has the molecular formula C40H74ClNO4 and a molecular weight of 668.49 g/mol. Its IUPAC name is dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride
PubChem CID173081856
Molecular FormulaC40H74ClNO4
Molecular Weight668.49 g/mol
Exact Mass667.53
IUPAC Namedimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(=O)[N+](C)(C)C(=O)CCCCCCCC=CCCCCCCCC.[Cl-]
InChIInChI=1S/C40H74NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42)41(3,4)39(43)37-45-40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22H,5-18,23-37H2,1-4H3;1H/q+1;/p-1
InChIKeyWYNOYGWVKQCGSL-UHFFFAOYSA-M
XLogP8.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.49
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium
CID 173081857
(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
CID 90892549
ethyl octadec-8-enoate
CID 71350628
ethyl (Z)-icos-9-enoate
CID 72941815
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
(2-octoxy-2-oxoethyl) docos-13-enoate
CID 54449363
(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate
CID 54445813
[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride
CID 134205318
trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
CID 137356256

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride?
The IUPAC name of dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride (CID 173081856) is dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride.
What is the SMILES notation for dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride?
The canonical SMILES for dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride is CCCCCCCCC=CCCCCCCCC(=O)OCC(=O)[N+](C)(C)C(=O)CCCCCCCC=CCCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride?
The InChIKey is WYNOYGWVKQCGSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H74NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42)41(3,4)39(43)37-45-40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22H,5-18,23-37H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride?
dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride has a molecular weight of 668.49 g/mol, XLogP of 8.74, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride is sourced from PubChem (CID 173081856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).