octadecyl benzotriazole-1-carboxylate

C25H41N3O2 — CID 174727674

IUPACoctadecyl benzotriazole-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)n1nnc2ccccc21
InChIInChI=1S/C25H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-25(29)28-24-21-18-17-20-23(24)26-27-28/h17-18,20-21H,2-16,19,22H2,1H3
InChIKeyBCDVEGDZWJCIHZ-UHFFFAOYSA-N
MW415.62 g/mol
LogP7.68
Rot. Bonds17

About octadecyl benzotriazole-1-carboxylate

octadecyl benzotriazole-1-carboxylate (PubChem CID 174727674) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is octadecyl benzotriazole-1-carboxylate.

Molecular Properties

Compound Nameoctadecyl benzotriazole-1-carboxylate
PubChem CID174727674
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Nameoctadecyl benzotriazole-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)n1nnc2ccccc21
InChIInChI=1S/C25H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-25(29)28-24-21-18-17-20-23(24)26-27-28/h17-18,20-21H,2-16,19,22H2,1H3
InChIKeyBCDVEGDZWJCIHZ-UHFFFAOYSA-N
XLogP7.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl benzotriazole-1-carboxylate
CID 67887474
butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 3741955
1-(benzotriazol-1-yl)-N-hexadecylethanimine
CID 175138278
9H-fluoren-9-ylmethyl benzotriazole-1-carboxylate
CID 39846786
acetic acid;1-octylbenzotriazole
CID 175150004
1-tridecylbenzotriazole
CID 21059042
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
hexyl 1-methylbenzimidazole-2-carboxylate
CID 135058343
silver 1-octylbenzotriazole
CID 19818350
1-(benzotriazol-1-yl)undecan-2-one
CID 3783486
butyl 2-(chloromethyl)benzimidazole-1-carboxylate
CID 69157266
benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone
CID 57003578

Frequently Asked Questions

What is the IUPAC name of octadecyl benzotriazole-1-carboxylate?
The IUPAC name of octadecyl benzotriazole-1-carboxylate (CID 174727674) is octadecyl benzotriazole-1-carboxylate.
What is the SMILES notation for octadecyl benzotriazole-1-carboxylate?
The canonical SMILES for octadecyl benzotriazole-1-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)n1nnc2ccccc21.
What is the InChIKey of octadecyl benzotriazole-1-carboxylate?
The InChIKey is BCDVEGDZWJCIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-25(29)28-24-21-18-17-20-23(24)26-27-28/h17-18,20-21H,2-16,19,22H2,1H3.
What are the key properties of octadecyl benzotriazole-1-carboxylate?
octadecyl benzotriazole-1-carboxylate has a molecular weight of 415.62 g/mol, XLogP of 7.68, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl benzotriazole-1-carboxylate is sourced from PubChem (CID 174727674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).