1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne

C17HN — CID 102114263

IUPAC1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne
SMILES[C-]#[N+]C#CC#CC#CC#CC#CC#CC#CC#C
InChIInChI=1S/C17HN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-2/h1H
InChIKeyLQQBKWGWZAUFPG-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.52
Rot. Bonds

About 1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne

1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne (PubChem CID 102114263) has the molecular formula C17HN and a molecular weight of 219.20 g/mol. Its IUPAC name is 1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne.

Molecular Properties

Compound Name1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne
PubChem CID102114263
Molecular FormulaC17HN
Molecular Weight219.20 g/mol
Exact Mass219.01
IUPAC Name1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne
SMILES[C-]#[N+]C#CC#CC#CC#CC#CC#CC#CC#C
InChIInChI=1S/C17HN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-2/h1H
InChIKeyLQQBKWGWZAUFPG-UHFFFAOYSA-N
XLogP0.52
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Isocyano-1,3,5-hexatriyne
CID 21041903
2,4,6,8,10,12,14,16-Heptadecaoctaynenitrile
CID 59741384
1-Isocyanobuta-1,3-diyne
CID 71346345
Tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaynenitrile
CID 58363680
Heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaynenitrile
CID 59741352
Henicosa-2,4,6,8,10,12,14,16,18,20-decaynenitrile
CID 59741354
Nonacosa-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaynenitrile
CID 59741356
Hentriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecaynenitrile
CID 59741362
Nonadeca-2,4,6,8,10,12,14,16,18-nonaynenitrile
CID 59741367
Pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynenitrile
CID 88556838
1-Isocyanoocta-1,3,5,7-tetrayne
CID 86174666
1-Isocyanodeca-1,3,5,7,9-pentayne
CID 102114262

Frequently Asked Questions

What is the IUPAC name of 1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne?
The IUPAC name of 1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne (CID 102114263) is 1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne.
What is the SMILES notation for 1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne?
The canonical SMILES for 1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne is [C-]#[N+]C#CC#CC#CC#CC#CC#CC#CC#C.
What is the InChIKey of 1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne?
The InChIKey is LQQBKWGWZAUFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17HN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-2/h1H.
What are the key properties of 1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne?
1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne has a molecular weight of 219.20 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanohexadeca-1,3,5,7,9,11,13,15-octayne is sourced from PubChem (CID 102114263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).