1-(benzotriazol-1-yl)-N-hexadecylethanimine

C24H40N4 — CID 175138278

IUPAC1-(benzotriazol-1-yl)-N-hexadecylethanimine
SMILESCCCCCCCCCCCCCCCC/N=C(\C)n1nnc2ccccc21
InChIInChI=1S/C24H40N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-25-22(2)28-24-20-17-16-19-23(24)26-27-28/h16-17,19-20H,3-15,18,21H2,1-2H3/b25-22+
InChIKeyYPEBHWPAJJSRTF-YYDJUVGSSA-N
MW384.61 g/mol
LogP7.18
Rot. Bonds15

About 1-(benzotriazol-1-yl)-N-hexadecylethanimine

1-(benzotriazol-1-yl)-N-hexadecylethanimine (PubChem CID 175138278) has the molecular formula C24H40N4 and a molecular weight of 384.61 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-N-hexadecylethanimine.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-N-hexadecylethanimine
PubChem CID175138278
Molecular FormulaC24H40N4
Molecular Weight384.61 g/mol
Exact Mass384.33
IUPAC Name1-(benzotriazol-1-yl)-N-hexadecylethanimine
SMILESCCCCCCCCCCCCCCCC/N=C(\C)n1nnc2ccccc21
InChIInChI=1S/C24H40N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-25-22(2)28-24-20-17-16-19-23(24)26-27-28/h16-17,19-20H,3-15,18,21H2,1-2H3/b25-22+
InChIKeyYPEBHWPAJJSRTF-YYDJUVGSSA-N
XLogP7.18
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
1-(benzotriazol-1-yl)-N-dodecylmethanimine
CID 175138281
N'-hexylmethanediimine;1-hydroxybenzotriazole
CID 159248094
acetic acid;1-octylbenzotriazole
CID 175150004
1-tridecylbenzotriazole
CID 21059042
N-butylbenzotriazole-1-carbothioamide
CID 26793399
silver 1-octylbenzotriazole
CID 19818350
1-(1-chlorododecyl)benzotriazole
CID 4561404
1-hydroxybenzotriazole;tetrabutylazanium;chloride
CID 174721799
N-[(Z)-1-(benzotriazol-1-yl)hex-1-enyl]-N-phenylaniline
CID 6518439
(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile
CID 126613436

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-N-hexadecylethanimine?
The IUPAC name of 1-(benzotriazol-1-yl)-N-hexadecylethanimine (CID 175138278) is 1-(benzotriazol-1-yl)-N-hexadecylethanimine.
What is the SMILES notation for 1-(benzotriazol-1-yl)-N-hexadecylethanimine?
The canonical SMILES for 1-(benzotriazol-1-yl)-N-hexadecylethanimine is CCCCCCCCCCCCCCCC/N=C(\C)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-N-hexadecylethanimine?
The InChIKey is YPEBHWPAJJSRTF-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H40N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-25-22(2)28-24-20-17-16-19-23(24)26-27-28/h16-17,19-20H,3-15,18,21H2,1-2H3/b25-22+.
What are the key properties of 1-(benzotriazol-1-yl)-N-hexadecylethanimine?
1-(benzotriazol-1-yl)-N-hexadecylethanimine has a molecular weight of 384.61 g/mol, XLogP of 7.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-N-hexadecylethanimine is sourced from PubChem (CID 175138278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).