1-isocyanato-4-octadecylbenzene

C25H41NO — CID 89155729

IUPAC1-isocyanato-4-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccc(N=C=O)cc1
InChIInChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-25(22-20-24)26-23-27/h19-22H,2-18H2,1H3
InChIKeyQMGMPENUQXKDTD-UHFFFAOYSA-N
MW371.61 g/mol
LogP8.46
Rot. Bonds18

About 1-isocyanato-4-octadecylbenzene

1-isocyanato-4-octadecylbenzene (PubChem CID 89155729) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is 1-isocyanato-4-octadecylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-octadecylbenzene
PubChem CID89155729
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC Name1-isocyanato-4-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccc(N=C=O)cc1
InChIInChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-25(22-20-24)26-23-27/h19-22H,2-18H2,1H3
InChIKeyQMGMPENUQXKDTD-UHFFFAOYSA-N
XLogP8.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

bis(4-decylphenyl)diazene
CID 71359462
1-isocyanato-4-(10,10,10-trifluorodecyl)benzene
CID 150888891
N,N'-bis(4-butylphenyl)methanediimine
CID 87580570
1-butyl-4-nonylbenzene
CID 59545302
1-isocyanato-4-(2-methylpentadecan-2-yl)benzene
CID 20519751
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
1-(2-bromoethyl)-4-decylbenzene
CID 70453406
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
(4-fluorophenyl)-(4-octylphenyl)diazene
CID 172555601

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-octadecylbenzene?
The IUPAC name of 1-isocyanato-4-octadecylbenzene (CID 89155729) is 1-isocyanato-4-octadecylbenzene.
What is the SMILES notation for 1-isocyanato-4-octadecylbenzene?
The canonical SMILES for 1-isocyanato-4-octadecylbenzene is CCCCCCCCCCCCCCCCCCc1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-octadecylbenzene?
The InChIKey is QMGMPENUQXKDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-25(22-20-24)26-23-27/h19-22H,2-18H2,1H3.
What are the key properties of 1-isocyanato-4-octadecylbenzene?
1-isocyanato-4-octadecylbenzene has a molecular weight of 371.61 g/mol, XLogP of 8.46, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-octadecylbenzene is sourced from PubChem (CID 89155729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).