N'-hexylmethanediimine;1-hydroxybenzotriazole

C13H19N5O — CID 159248094

IUPACN'-hexylmethanediimine;1-hydroxybenzotriazole
SMILESCCCCCCN=C=N.On1nnc2ccccc21
InChIInChI=1S/C7H14N2.C6H5N3O/c1-2-3-4-5-6-9-7-8;10-9-6-4-2-1-3-5(6)7-8-9/h8H,2-6H2,1H3;1-4,10H
InChIKeyKUXXTQGRMHKRHJ-UHFFFAOYSA-N
MW261.33 g/mol
LogP2.99
Rot. Bonds5

About N'-hexylmethanediimine;1-hydroxybenzotriazole

N'-hexylmethanediimine;1-hydroxybenzotriazole (PubChem CID 159248094) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is N'-hexylmethanediimine;1-hydroxybenzotriazole.

Molecular Properties

Compound NameN'-hexylmethanediimine;1-hydroxybenzotriazole
PubChem CID159248094
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC NameN'-hexylmethanediimine;1-hydroxybenzotriazole
SMILESCCCCCCN=C=N.On1nnc2ccccc21
InChIInChI=1S/C7H14N2.C6H5N3O/c1-2-3-4-5-6-9-7-8;10-9-6-4-2-1-3-5(6)7-8-9/h8H,2-6H2,1H3;1-4,10H
InChIKeyKUXXTQGRMHKRHJ-UHFFFAOYSA-N
XLogP2.99
TPSA87.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hexylmethanediimine;1-hydroxybenzotriazole?
The IUPAC name of N'-hexylmethanediimine;1-hydroxybenzotriazole (CID 159248094) is N'-hexylmethanediimine;1-hydroxybenzotriazole.
What is the SMILES notation for N'-hexylmethanediimine;1-hydroxybenzotriazole?
The canonical SMILES for N'-hexylmethanediimine;1-hydroxybenzotriazole is CCCCCCN=C=N.On1nnc2ccccc21.
What is the InChIKey of N'-hexylmethanediimine;1-hydroxybenzotriazole?
The InChIKey is KUXXTQGRMHKRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.C6H5N3O/c1-2-3-4-5-6-9-7-8;10-9-6-4-2-1-3-5(6)7-8-9/h8H,2-6H2,1H3;1-4,10H.
What are the key properties of N'-hexylmethanediimine;1-hydroxybenzotriazole?
N'-hexylmethanediimine;1-hydroxybenzotriazole has a molecular weight of 261.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexylmethanediimine;1-hydroxybenzotriazole is sourced from PubChem (CID 159248094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).