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

C40H74NO4+ — CID 173081857

IUPACdimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(=O)[N+](C)(C)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H74NO4/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/q+1
InChIKeyNXTVMMBGQMLFHP-UHFFFAOYSA-N
MW633.04 g/mol
LogP11.73
Rot. Bonds32

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

dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium (PubChem CID 173081857) has the molecular formula C40H74NO4+ and a molecular weight of 633.04 g/mol. Its IUPAC name is dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium.

Molecular Properties

Compound Namedimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium
PubChem CID173081857
Molecular FormulaC40H74NO4+
Molecular Weight633.04 g/mol
Exact Mass632.56
IUPAC Namedimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(=O)[N+](C)(C)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H74NO4/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/q+1
InChIKeyNXTVMMBGQMLFHP-UHFFFAOYSA-N
XLogP11.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.04
LogP ≤ 511.73
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 chloride
CID 173081856
(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
CID 90892549
ethyl octadec-8-enoate
CID 71350628
ethyl (Z)-icos-9-enoate
CID 72941815
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate
CID 54445813
(2-octoxy-2-oxoethyl) docos-13-enoate
CID 54449363
hexacosyl icos-13-enoate
CID 166097796
octyl (E)-octadec-9-enoate
CID 6044893
pentatriacontyl icos-13-enoate
CID 166097693
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium?
The IUPAC name of dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium (CID 173081857) is dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium.
What is the SMILES notation for dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium?
The canonical SMILES for dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium is CCCCCCCCC=CCCCCCCCC(=O)OCC(=O)[N+](C)(C)C(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium?
The InChIKey is NXTVMMBGQMLFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74NO4/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/q+1.
What are the key properties of dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium?
dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium has a molecular weight of 633.04 g/mol, XLogP of 11.73, 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 is sourced from PubChem (CID 173081857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).