methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium

C29H48NO4+ — CID 132515683

IUPACmethyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(CCCCCCCC/C=C\C=C\C=C\CCCC)CCOC(=O)C=C
InChIInChI=1S/C29H48NO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(4,24-26-33-28(31)6-2)25-27-34-29(32)7-3/h6-7,10-15H,2-3,5,8-9,16-27H2,1,4H3/q+1/b11-10+,13-12+,15-14-
InChIKeyLWHNCJKXJYRDKI-VEIXPLCLSA-N
MW474.71 g/mol
LogP6.48
Rot. Bonds22

About methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium

methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium (PubChem CID 132515683) has the molecular formula C29H48NO4+ and a molecular weight of 474.71 g/mol. Its IUPAC name is methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Namemethyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium
PubChem CID132515683
Molecular FormulaC29H48NO4+
Molecular Weight474.71 g/mol
Exact Mass474.36
IUPAC Namemethyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(CCCCCCCC/C=C\C=C\C=C\CCCC)CCOC(=O)C=C
InChIInChI=1S/C29H48NO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(4,24-26-33-28(31)6-2)25-27-34-29(32)7-3/h6-7,10-15H,2-3,5,8-9,16-27H2,1,4H3/q+1/b11-10+,13-12+,15-14-
InChIKeyLWHNCJKXJYRDKI-VEIXPLCLSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium with MolForge

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Related Compounds

methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
CID 164853911
dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
[(Z)-dodec-7-enyl] prop-2-enoate
CID 171776211
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium
CID 157324966
[(E)-20-prop-2-enoyloxyicos-10-enyl] prop-2-enoate
CID 101145209
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259

Frequently Asked Questions

What is the IUPAC name of methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium?
The IUPAC name of methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium (CID 132515683) is methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium is C=CC(=O)OCC[N+](C)(CCCCCCCC/C=C\C=C\C=C\CCCC)CCOC(=O)C=C.
What is the InChIKey of methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium?
The InChIKey is LWHNCJKXJYRDKI-VEIXPLCLSA-N. The full InChI is InChI=1S/C29H48NO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(4,24-26-33-28(31)6-2)25-27-34-29(32)7-3/h6-7,10-15H,2-3,5,8-9,16-27H2,1,4H3/q+1/b11-10+,13-12+,15-14-.
What are the key properties of methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium?
methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium has a molecular weight of 474.71 g/mol, XLogP of 6.48, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 132515683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).