1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid

C12H22N4O3 — CID 174486746

IUPAC1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid
SMILESCN(C)C.N=C=O.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C3H9N.CHNO/c11-7-9-5-3-1-2-4-6-10-8-12;1-4(2)3;2-1-3/h1-6H2;1-3H3;2H
InChIKeySSEFZWYJNYHKIX-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.30
Rot. Bonds7

About 1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid

1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid (PubChem CID 174486746) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid.

Molecular Properties

Compound Name1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid
PubChem CID174486746
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid
SMILESCN(C)C.N=C=O.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C3H9N.CHNO/c11-7-9-5-3-1-2-4-6-10-8-12;1-4(2)3;2-1-3/h1-6H2;1-3H3;2H
InChIKeySSEFZWYJNYHKIX-UHFFFAOYSA-N
XLogP1.30
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1,3-diisocyanatopropane;isocyanic acid
CID 174386092
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1-isocyanatopentane;isocyanic acid
CID 88728305
1-isocyanatodotriacontane
CID 87857577
1-bromo-12-isocyanatododecane
CID 88839405
1-fluoro-6-isocyanatohexane
CID 83854345
1-chloro-7-isocyanatoheptane
CID 19019022
1-fluoro-14-isocyanatotetradecane
CID 171060665
14-isocyanatotetradecan-1-ol
CID 87683620
27-isocyanatoheptacosane-1-thiol
CID 87683899

Frequently Asked Questions

What is the IUPAC name of 1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid?
The IUPAC name of 1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid (CID 174486746) is 1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid.
What is the SMILES notation for 1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid?
The canonical SMILES for 1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid is CN(C)C.N=C=O.O=C=NCCCCCCN=C=O.
What is the InChIKey of 1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid?
The InChIKey is SSEFZWYJNYHKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C3H9N.CHNO/c11-7-9-5-3-1-2-4-6-10-8-12;1-4(2)3;2-1-3/h1-6H2;1-3H3;2H.
What are the key properties of 1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid?
1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid has a molecular weight of 270.33 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid is sourced from PubChem (CID 174486746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).