2-methyloctanimidate;tetrabutylazanium

C25H54N2O — CID 159243241

IUPAC2-methyloctanimidate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.[H]/N=C(\[O-])C(C)CCCCCC
InChIInChI=1S/C16H36N.C9H19NO/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-4-5-6-7-8(2)9(10)11/h5-16H2,1-4H3;8H,3-7H2,1-2H3,(H2,10,11)/q+1;/p-1
InChIKeyKUIXQBPDYLVHIF-UHFFFAOYSA-M
MW398.72 g/mol
LogP6.93
Rot. Bonds18

About 2-methyloctanimidate;tetrabutylazanium

2-methyloctanimidate;tetrabutylazanium (PubChem CID 159243241) has the molecular formula C25H54N2O and a molecular weight of 398.72 g/mol. Its IUPAC name is 2-methyloctanimidate;tetrabutylazanium.

Molecular Properties

Compound Name2-methyloctanimidate;tetrabutylazanium
PubChem CID159243241
Molecular FormulaC25H54N2O
Molecular Weight398.72 g/mol
Exact Mass398.42
IUPAC Name2-methyloctanimidate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.[H]/N=C(\[O-])C(C)CCCCCC
InChIInChI=1S/C16H36N.C9H19NO/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-4-5-6-7-8(2)9(10)11/h5-16H2,1-4H3;8H,3-7H2,1-2H3,(H2,10,11)/q+1;/p-1
InChIKeyKUIXQBPDYLVHIF-UHFFFAOYSA-M
XLogP6.93
TPSA46.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecane;tetrabutylazanium
CID 173225937
dibutyl-bis(3-hydroxybutyl)azanium
CID 22005942
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
magnesium bis(2-methylnonanoate)
CID 175226104
bis(tetrabutylazanium);carbonate
CID 14746847
tributyl(3-hydroxybutyl)azanium hydroxide
CID 22731859
tributyl(triacontyl)azanium
CID 153322884
dibutyl(diheptyl)azanium
CID 87534229
tributyl(heptyl)azanium
CID 5003685
tributyl(hexadecyl)azanium
CID 3083031
sodium (2S)-2-(2-methylundecanoylamino)propanoate
CID 140600022
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952

Frequently Asked Questions

What is the IUPAC name of 2-methyloctanimidate;tetrabutylazanium?
The IUPAC name of 2-methyloctanimidate;tetrabutylazanium (CID 159243241) is 2-methyloctanimidate;tetrabutylazanium.
What is the SMILES notation for 2-methyloctanimidate;tetrabutylazanium?
The canonical SMILES for 2-methyloctanimidate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.[H]/N=C(\[O-])C(C)CCCCCC.
What is the InChIKey of 2-methyloctanimidate;tetrabutylazanium?
The InChIKey is KUIXQBPDYLVHIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C9H19NO/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-4-5-6-7-8(2)9(10)11/h5-16H2,1-4H3;8H,3-7H2,1-2H3,(H2,10,11)/q+1;/p-1.
What are the key properties of 2-methyloctanimidate;tetrabutylazanium?
2-methyloctanimidate;tetrabutylazanium has a molecular weight of 398.72 g/mol, XLogP of 6.93, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctanimidate;tetrabutylazanium is sourced from PubChem (CID 159243241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).