N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine

C23H38N4 — CID 168864391

IUPACN-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine
SMILESCCCCCCCCN(C=c1cccc2c1=NN=N2)CCCCCCCC
InChIInChI=1S/C23H38N4/c1-3-5-7-9-11-13-18-27(19-14-12-10-8-6-4-2)20-21-16-15-17-22-23(21)25-26-24-22/h15-17,20H,3-14,18-19H2,1-2H3
InChIKeyDBDYSVRTFBTRAR-UHFFFAOYSA-N
MW370.59 g/mol
LogP6.08
Rot. Bonds15

About N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine

N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine (PubChem CID 168864391) has the molecular formula C23H38N4 and a molecular weight of 370.59 g/mol. Its IUPAC name is N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine.

Molecular Properties

Compound NameN-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine
PubChem CID168864391
Molecular FormulaC23H38N4
Molecular Weight370.59 g/mol
Exact Mass370.31
IUPAC NameN-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine
SMILESCCCCCCCCN(C=c1cccc2c1=NN=N2)CCCCCCCC
InChIInChI=1S/C23H38N4/c1-3-5-7-9-11-13-18-27(19-14-12-10-8-6-4-2)20-21-16-15-17-22-23(21)25-26-24-22/h15-17,20H,3-14,18-19H2,1-2H3
InChIKeyDBDYSVRTFBTRAR-UHFFFAOYSA-N
XLogP6.08
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.59
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine?
The IUPAC name of N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine (CID 168864391) is N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine.
What is the SMILES notation for N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine?
The canonical SMILES for N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine is CCCCCCCCN(C=c1cccc2c1=NN=N2)CCCCCCCC.
What is the InChIKey of N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine?
The InChIKey is DBDYSVRTFBTRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4/c1-3-5-7-9-11-13-18-27(19-14-12-10-8-6-4-2)20-21-16-15-17-22-23(21)25-26-24-22/h15-17,20H,3-14,18-19H2,1-2H3.
What are the key properties of N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine?
N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine has a molecular weight of 370.59 g/mol, XLogP of 6.08, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine is sourced from PubChem (CID 168864391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).