1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane

C22H36N4O4 — CID 18694582

IUPAC1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
SMILESCCCCCCCCCN=C=O.O=C=NCCCCC(CCCN=C=O)CN=C=O
InChIInChI=1S/C12H17N3O3.C10H19NO/c16-9-13-6-2-1-4-12(8-15-11-18)5-3-7-14-10-17;1-2-3-4-5-6-7-8-9-11-10-12/h12H,1-8H2;2-9H2,1H3
InChIKeyIXINJIVYRRPYCP-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.63
Rot. Bonds19

About 1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane

1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane (PubChem CID 18694582) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane.

Molecular Properties

Compound Name1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
PubChem CID18694582
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
SMILESCCCCCCCCCN=C=O.O=C=NCCCCC(CCCN=C=O)CN=C=O
InChIInChI=1S/C12H17N3O3.C10H19NO/c16-9-13-6-2-1-4-12(8-15-11-18)5-3-7-14-10-17;1-2-3-4-5-6-7-8-9-11-10-12/h12H,1-8H2;2-9H2,1H3
InChIKeyIXINJIVYRRPYCP-UHFFFAOYSA-N
XLogP4.63
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
1-isocyanato-2-(isocyanatomethyl)heptane
CID 159176194
7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
CID 150454558
1-isocyanatodotriacontane
CID 87857577
4-(isocyanatomethyl)octane;isocyanic acid
CID 172743047
5-(3-isocyanatopropoxymethyl)undecane
CID 88802607
(7S)-1,7-diisocyanatoundecane
CID 89383286
1-isocyanatopentane;isocyanic acid
CID 88728305
1-isocyanato-23-methyltetracosane
CID 140840712
1-isocyanato-2-(isocyanatomethyl)pentane
CID 89070001
10-ethyl-1,20-diisocyanato-11-propylicosane
CID 57192790
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786

Frequently Asked Questions

What is the IUPAC name of 1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane?
The IUPAC name of 1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane (CID 18694582) is 1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane.
What is the SMILES notation for 1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane?
The canonical SMILES for 1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane is CCCCCCCCCN=C=O.O=C=NCCCCC(CCCN=C=O)CN=C=O.
What is the InChIKey of 1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane?
The InChIKey is IXINJIVYRRPYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.C10H19NO/c16-9-13-6-2-1-4-12(8-15-11-18)5-3-7-14-10-17;1-2-3-4-5-6-7-8-9-11-10-12/h12H,1-8H2;2-9H2,1H3.
What are the key properties of 1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane?
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane has a molecular weight of 420.55 g/mol, XLogP of 4.63, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane is sourced from PubChem (CID 18694582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).