N-deca-1,8-dien-5-ylacetonitrilium

C12H20N+ — CID 91338826

IUPACN-deca-1,8-dien-5-ylacetonitrilium
SMILESC=CCCC(CCC=CC)[N+]#CC
InChIInChI=1S/C12H20N/c1-4-7-9-11-12(13-6-3)10-8-5-2/h4-5,7,12H,2,8-11H2,1,3H3/q+1
InChIKeyDJHFVQNVWLGCRX-UHFFFAOYSA-N
MW178.30 g/mol
LogP4.03
Rot. Bonds6

About N-deca-1,8-dien-5-ylacetonitrilium

N-deca-1,8-dien-5-ylacetonitrilium (PubChem CID 91338826) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is N-deca-1,8-dien-5-ylacetonitrilium.

Molecular Properties

Compound NameN-deca-1,8-dien-5-ylacetonitrilium
PubChem CID91338826
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC NameN-deca-1,8-dien-5-ylacetonitrilium
SMILESC=CCCC(CCC=CC)[N+]#CC
InChIInChI=1S/C12H20N/c1-4-7-9-11-12(13-6-3)10-8-5-2/h4-5,7,12H,2,8-11H2,1,3H3/q+1
InChIKeyDJHFVQNVWLGCRX-UHFFFAOYSA-N
XLogP4.03
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-deca-1,8-dien-5-ylacetonitrilium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethylcyclohept-4-en-1-amine
CID 143122701
N,N-dimethylundec-7-en-4-amine
CID 170848020
(6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene
CID 58069893
(6Z,13Z)-10-isocyanononadeca-6,13-diene
CID 123389390
(6Z,15Z)-11-isocyanohenicosa-6,15-diene
CID 123442851
N-dodec-6-enylpropanenitrilium
CID 123458890
N-[(E)-oct-6-en-4-yl]methanimine
CID 124181997
(E,4S)-N,N-dimethyloct-6-en-4-amine
CID 156286679
N-[(Z)-oct-6-en-4-yl]methanimine
CID 163621517
(Z)-1-isocyanodec-4-ene
CID 168741021
(E)-3-azidotridec-6-ene
CID 10751591
(Z)-13-isocyanotridec-3-ene
CID 158554599

Frequently Asked Questions

What is the IUPAC name of N-deca-1,8-dien-5-ylacetonitrilium?
The IUPAC name of N-deca-1,8-dien-5-ylacetonitrilium (CID 91338826) is N-deca-1,8-dien-5-ylacetonitrilium.
What is the SMILES notation for N-deca-1,8-dien-5-ylacetonitrilium?
The canonical SMILES for N-deca-1,8-dien-5-ylacetonitrilium is C=CCCC(CCC=CC)[N+]#CC.
What is the InChIKey of N-deca-1,8-dien-5-ylacetonitrilium?
The InChIKey is DJHFVQNVWLGCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-4-7-9-11-12(13-6-3)10-8-5-2/h4-5,7,12H,2,8-11H2,1,3H3/q+1.
What are the key properties of N-deca-1,8-dien-5-ylacetonitrilium?
N-deca-1,8-dien-5-ylacetonitrilium has a molecular weight of 178.30 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-deca-1,8-dien-5-ylacetonitrilium is sourced from PubChem (CID 91338826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).