formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine

C26H46N4O — CID 175191379

IUPACformaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine
SMILESC=O.CCCCCCCCNCCCCCCCC.Cc1ccccc1-c1cn[nH]n1
InChIInChI=1S/C16H35N.C9H9N3.CH2O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-7-4-2-3-5-8(7)9-6-10-12-11-9;1-2/h17H,3-16H2,1-2H3;2-6H,1H3,(H,10,11,12);1H2
InChIKeyXUGLRYBWHIRANP-UHFFFAOYSA-N
MW430.68 g/mol
LogP6.89
Rot. Bonds15

About formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine

formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine (PubChem CID 175191379) has the molecular formula C26H46N4O and a molecular weight of 430.68 g/mol. Its IUPAC name is formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine.

Molecular Properties

Compound Nameformaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine
PubChem CID175191379
Molecular FormulaC26H46N4O
Molecular Weight430.68 g/mol
Exact Mass430.37
IUPAC Nameformaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine
SMILESC=O.CCCCCCCCNCCCCCCCC.Cc1ccccc1-c1cn[nH]n1
InChIInChI=1S/C16H35N.C9H9N3.CH2O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-7-4-2-3-5-8(7)9-6-10-12-11-9;1-2/h17H,3-16H2,1-2H3;2-6H,1H3,(H,10,11,12);1H2
InChIKeyXUGLRYBWHIRANP-UHFFFAOYSA-N
XLogP6.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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5-hexyl-2-(2-methylphenyl)-1H-imidazole
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tetrakis(hexane);tris(1,2-xylene)
CID 173431292
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Frequently Asked Questions

What is the IUPAC name of formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine?
The IUPAC name of formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine (CID 175191379) is formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine.
What is the SMILES notation for formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine?
The canonical SMILES for formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine is C=O.CCCCCCCCNCCCCCCCC.Cc1ccccc1-c1cn[nH]n1.
What is the InChIKey of formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine?
The InChIKey is XUGLRYBWHIRANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C9H9N3.CH2O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-7-4-2-3-5-8(7)9-6-10-12-11-9;1-2/h17H,3-16H2,1-2H3;2-6H,1H3,(H,10,11,12);1H2.
What are the key properties of formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine?
formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine has a molecular weight of 430.68 g/mol, XLogP of 6.89, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;4-(2-methylphenyl)-2H-triazole;N-octyloctan-1-amine is sourced from PubChem (CID 175191379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).