dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium

C19H38NO+ — CID 101275029

IUPACdibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium
SMILESC=CCCCCCC[N+](CCCC)(CCCC)CC1CO1
InChIInChI=1S/C19H38NO/c1-4-7-10-11-12-13-16-20(14-8-5-2,15-9-6-3)17-19-18-21-19/h4,19H,1,5-18H2,2-3H3/q+1
InChIKeyFMMGBABIEHMECZ-UHFFFAOYSA-N
MW296.52 g/mol
LogP4.94
Rot. Bonds15

About dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium

dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium (PubChem CID 101275029) has the molecular formula C19H38NO+ and a molecular weight of 296.52 g/mol. Its IUPAC name is dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Namedibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium
PubChem CID101275029
Molecular FormulaC19H38NO+
Molecular Weight296.52 g/mol
Exact Mass296.29
IUPAC Namedibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium
SMILESC=CCCCCCC[N+](CCCC)(CCCC)CC1CO1
InChIInChI=1S/C19H38NO/c1-4-7-10-11-12-13-16-20(14-8-5-2,15-9-6-3)17-19-18-21-19/h4,19H,1,5-18H2,2-3H3/q+1
InChIKeyFMMGBABIEHMECZ-UHFFFAOYSA-N
XLogP4.94
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

oct-7-enyl-(oxiran-2-ylmethyl)-dipropylazanium
CID 101275022
dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium
CID 174335727
dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium
CID 101275024
diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium
CID 101275039
2-non-8-enyloxirane
CID 86075301
2-oct-7-enyloxirane
CID 160591597
bismuthane;oct-1-ene;sulfane
CID 174601016
dodecyl-hex-5-enyl-dimethylazanium
CID 14625828
octadec-1-ene;tetradec-1-ene
CID 158470925
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514

Frequently Asked Questions

What is the IUPAC name of dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium?
The IUPAC name of dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium (CID 101275029) is dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium?
The canonical SMILES for dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium is C=CCCCCCC[N+](CCCC)(CCCC)CC1CO1.
What is the InChIKey of dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium?
The InChIKey is FMMGBABIEHMECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38NO/c1-4-7-10-11-12-13-16-20(14-8-5-2,15-9-6-3)17-19-18-21-19/h4,19H,1,5-18H2,2-3H3/q+1.
What are the key properties of dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium?
dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium has a molecular weight of 296.52 g/mol, XLogP of 4.94, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 101275029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).