2-isocyanatoethylbenzene;1-isocyanatooctadecane

C28H46N2O2 — CID 157275379

IUPAC2-isocyanatoethylbenzene;1-isocyanatooctadecane
SMILESCCCCCCCCCCCCCCCCCCN=C=O.O=C=NCCc1ccccc1
InChIInChI=1S/C19H37NO.C9H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;11-8-10-7-6-9-4-2-1-3-5-9/h2-18H2,1H3;1-5H,6-7H2
InChIKeyAZANRFGHDFDXGY-UHFFFAOYSA-N
MW442.69 g/mol
LogP8.15
Rot. Bonds20

About 2-isocyanatoethylbenzene;1-isocyanatooctadecane

2-isocyanatoethylbenzene;1-isocyanatooctadecane (PubChem CID 157275379) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 2-isocyanatoethylbenzene;1-isocyanatooctadecane.

Molecular Properties

Compound Name2-isocyanatoethylbenzene;1-isocyanatooctadecane
PubChem CID157275379
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC Name2-isocyanatoethylbenzene;1-isocyanatooctadecane
SMILESCCCCCCCCCCCCCCCCCCN=C=O.O=C=NCCc1ccccc1
InChIInChI=1S/C19H37NO.C9H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;11-8-10-7-6-9-4-2-1-3-5-9/h2-18H2,1H3;1-5H,6-7H2
InChIKeyAZANRFGHDFDXGY-UHFFFAOYSA-N
XLogP8.15
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 58.15
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': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanatooctadecane;phenylmethanol
CID 88770612
CID 164523807
CID 164523807
1-isocyanatodotriacontane
CID 87857577
isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane
CID 174923559
1-butoxy-4-(2-isocyanatoethyl)benzene
CID 87185028
decylbenzene;isocyanic acid
CID 172798735
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethylbenzene;1-isocyanatooctadecane?
The IUPAC name of 2-isocyanatoethylbenzene;1-isocyanatooctadecane (CID 157275379) is 2-isocyanatoethylbenzene;1-isocyanatooctadecane.
What is the SMILES notation for 2-isocyanatoethylbenzene;1-isocyanatooctadecane?
The canonical SMILES for 2-isocyanatoethylbenzene;1-isocyanatooctadecane is CCCCCCCCCCCCCCCCCCN=C=O.O=C=NCCc1ccccc1.
What is the InChIKey of 2-isocyanatoethylbenzene;1-isocyanatooctadecane?
The InChIKey is AZANRFGHDFDXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO.C9H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;11-8-10-7-6-9-4-2-1-3-5-9/h2-18H2,1H3;1-5H,6-7H2.
What are the key properties of 2-isocyanatoethylbenzene;1-isocyanatooctadecane?
2-isocyanatoethylbenzene;1-isocyanatooctadecane has a molecular weight of 442.69 g/mol, XLogP of 8.15, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethylbenzene;1-isocyanatooctadecane is sourced from PubChem (CID 157275379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).