trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium

C29H58NO5+ — CID 58233659

IUPACtrimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOCC[N+](C)(C)C
InChIInChI=1S/C29H58NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(31)35-28-27-34-26-25-33-24-23-32-22-21-30(2,3)4/h12-13H,5-11,14-28H2,1-4H3/q+1/b13-12-
InChIKeyXDNONXGXAPYMBX-SEYXRHQNSA-N
MW500.79 g/mol
LogP6.32
Rot. Bonds27

About trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium

trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium (PubChem CID 58233659) has the molecular formula C29H58NO5+ and a molecular weight of 500.79 g/mol. Its IUPAC name is trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
PubChem CID58233659
Molecular FormulaC29H58NO5+
Molecular Weight500.79 g/mol
Exact Mass500.43
IUPAC Nametrimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOCC[N+](C)(C)C
InChIInChI=1S/C29H58NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(31)35-28-27-34-26-25-33-24-23-32-22-21-30(2,3)4/h12-13H,5-11,14-28H2,1-4H3/q+1/b13-12-
InChIKeyXDNONXGXAPYMBX-SEYXRHQNSA-N
XLogP6.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.79
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
CID 88956747
2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid
CID 161339452
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
CID 22179243
dodecyl (Z)-triacont-12-enoate
CID 170849367
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301
hexadec-9-enyl tetradecanoate
CID 536970
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
butyl (Z)-docos-13-enoate
CID 6436513
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium (CID 58233659) is trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium is CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium?
The InChIKey is XDNONXGXAPYMBX-SEYXRHQNSA-N. The full InChI is InChI=1S/C29H58NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(31)35-28-27-34-26-25-33-24-23-32-22-21-30(2,3)4/h12-13H,5-11,14-28H2,1-4H3/q+1/b13-12-.
What are the key properties of trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium?
trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium has a molecular weight of 500.79 g/mol, XLogP of 6.32, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 58233659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).