pyren-1-ylmethyl N,N-dioctylcarbamate

C34H45NO2 — CID 58444353

IUPACpyren-1-ylmethyl N,N-dioctylcarbamate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H45NO2/c1-3-5-7-9-11-13-24-35(25-14-12-10-8-6-4-2)34(36)37-26-30-21-20-29-19-18-27-16-15-17-28-22-23-31(30)33(29)32(27)28/h15-23H,3-14,24-26H2,1-2H3
InChIKeyHKXKAVIMYLSCCA-UHFFFAOYSA-N
MW499.74 g/mol
LogP10.24
Rot. Bonds16

About pyren-1-ylmethyl N,N-dioctylcarbamate

pyren-1-ylmethyl N,N-dioctylcarbamate (PubChem CID 58444353) has the molecular formula C34H45NO2 and a molecular weight of 499.74 g/mol. Its IUPAC name is pyren-1-ylmethyl N,N-dioctylcarbamate.

Molecular Properties

Compound Namepyren-1-ylmethyl N,N-dioctylcarbamate
PubChem CID58444353
Molecular FormulaC34H45NO2
Molecular Weight499.74 g/mol
Exact Mass499.35
IUPAC Namepyren-1-ylmethyl N,N-dioctylcarbamate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H45NO2/c1-3-5-7-9-11-13-24-35(25-14-12-10-8-6-4-2)34(36)37-26-30-21-20-29-19-18-27-16-15-17-28-22-23-31(30)33(29)32(27)28/h15-23H,3-14,24-26H2,1-2H3
InChIKeyHKXKAVIMYLSCCA-UHFFFAOYSA-N
XLogP10.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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4-pyren-1-yl-N-tetradecylbutanamide
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Frequently Asked Questions

What is the IUPAC name of pyren-1-ylmethyl N,N-dioctylcarbamate?
The IUPAC name of pyren-1-ylmethyl N,N-dioctylcarbamate (CID 58444353) is pyren-1-ylmethyl N,N-dioctylcarbamate.
What is the SMILES notation for pyren-1-ylmethyl N,N-dioctylcarbamate?
The canonical SMILES for pyren-1-ylmethyl N,N-dioctylcarbamate is CCCCCCCCN(CCCCCCCC)C(=O)OCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-ylmethyl N,N-dioctylcarbamate?
The InChIKey is HKXKAVIMYLSCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO2/c1-3-5-7-9-11-13-24-35(25-14-12-10-8-6-4-2)34(36)37-26-30-21-20-29-19-18-27-16-15-17-28-22-23-31(30)33(29)32(27)28/h15-23H,3-14,24-26H2,1-2H3.
What are the key properties of pyren-1-ylmethyl N,N-dioctylcarbamate?
pyren-1-ylmethyl N,N-dioctylcarbamate has a molecular weight of 499.74 g/mol, XLogP of 10.24, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-ylmethyl N,N-dioctylcarbamate is sourced from PubChem (CID 58444353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).