9,19-diisocyanatononadec-1-ene

C21H36N2O2 — CID 88776266

IUPAC9,19-diisocyanatononadec-1-ene
SMILESC=CCCCCCCC(CCCCCCCCCCN=C=O)N=C=O
InChIInChI=1S/C21H36N2O2/c1-2-3-4-5-10-13-16-21(23-20-25)17-14-11-8-6-7-9-12-15-18-22-19-24/h2,21H,1,3-18H2
InChIKeyBGNOWKZICKJUQI-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.06
Rot. Bonds19

About 9,19-diisocyanatononadec-1-ene

9,19-diisocyanatononadec-1-ene (PubChem CID 88776266) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 9,19-diisocyanatononadec-1-ene.

Molecular Properties

Compound Name9,19-diisocyanatononadec-1-ene
PubChem CID88776266
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name9,19-diisocyanatononadec-1-ene
SMILESC=CCCCCCCC(CCCCCCCCCCN=C=O)N=C=O
InChIInChI=1S/C21H36N2O2/c1-2-3-4-5-10-13-16-21(23-20-25)17-14-11-8-6-7-9-12-15-18-22-19-24/h2,21H,1,3-18H2
InChIKeyBGNOWKZICKJUQI-UHFFFAOYSA-N
XLogP6.06
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.06
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7S)-1,7-diisocyanatoundecane
CID 89383286
5,9-diisocyanatononanoic acid
CID 88800623
1,1,5-triisocyanatopentane
CID 134346461
acetyl 4,9-diisocyanatononanoate
CID 174681384
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane
CID 57263337
2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate
CID 91384616
1-isocyanato-23-methyltetracosane
CID 140840712
1,8-diisocyanatooct-3-ene
CID 123481043
1,1,4,6-tetraisocyanatohexane
CID 152640510

Frequently Asked Questions

What is the IUPAC name of 9,19-diisocyanatononadec-1-ene?
The IUPAC name of 9,19-diisocyanatononadec-1-ene (CID 88776266) is 9,19-diisocyanatononadec-1-ene.
What is the SMILES notation for 9,19-diisocyanatononadec-1-ene?
The canonical SMILES for 9,19-diisocyanatononadec-1-ene is C=CCCCCCCC(CCCCCCCCCCN=C=O)N=C=O.
What is the InChIKey of 9,19-diisocyanatononadec-1-ene?
The InChIKey is BGNOWKZICKJUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-2-3-4-5-10-13-16-21(23-20-25)17-14-11-8-6-7-9-12-15-18-22-19-24/h2,21H,1,3-18H2.
What are the key properties of 9,19-diisocyanatononadec-1-ene?
9,19-diisocyanatononadec-1-ene has a molecular weight of 348.53 g/mol, XLogP of 6.06, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19-diisocyanatononadec-1-ene is sourced from PubChem (CID 88776266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).