diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium

C25H48NO2+ — CID 58490294

IUPACdiethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium
SMILESC=CC(=O)OC(C)CC/C=C(/C)CCC[N+](CC)(CC)CCCCCCCC
InChIInChI=1S/C25H48NO2/c1-7-11-12-13-14-15-21-26(9-3,10-4)22-17-19-23(5)18-16-20-24(6)28-25(27)8-2/h8,18,24H,2,7,9-17,19-22H2,1,3-6H3/q+1/b23-18-
InChIKeyVDLYWHFRXRWWFA-NKFKGCMQSA-N
MW394.66 g/mol
LogP6.83
Rot. Bonds18

About diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium

diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium (PubChem CID 58490294) has the molecular formula C25H48NO2+ and a molecular weight of 394.66 g/mol. Its IUPAC name is diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium.

Molecular Properties

Compound Namediethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium
PubChem CID58490294
Molecular FormulaC25H48NO2+
Molecular Weight394.66 g/mol
Exact Mass394.37
IUPAC Namediethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium
SMILESC=CC(=O)OC(C)CC/C=C(/C)CCC[N+](CC)(CC)CCCCCCCC
InChIInChI=1S/C25H48NO2/c1-7-11-12-13-14-15-21-26(9-3,10-4)22-17-19-23(5)18-16-20-24(6)28-25(27)8-2/h8,18,24H,2,7,9-17,19-22H2,1,3-6H3/q+1/b23-18-
InChIKeyVDLYWHFRXRWWFA-NKFKGCMQSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.66
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium?
The IUPAC name of diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium (CID 58490294) is diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium.
What is the SMILES notation for diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium?
The canonical SMILES for diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium is C=CC(=O)OC(C)CC/C=C(/C)CCC[N+](CC)(CC)CCCCCCCC.
What is the InChIKey of diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium?
The InChIKey is VDLYWHFRXRWWFA-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H48NO2/c1-7-11-12-13-14-15-21-26(9-3,10-4)22-17-19-23(5)18-16-20-24(6)28-25(27)8-2/h8,18,24H,2,7,9-17,19-22H2,1,3-6H3/q+1/b23-18-.
What are the key properties of diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium?
diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium has a molecular weight of 394.66 g/mol, XLogP of 6.83, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium is sourced from PubChem (CID 58490294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).