N-(4-methylhex-5-enyl)acetonitrilium

C9H16N+ — CID 163432754

IUPACN-(4-methylhex-5-enyl)acetonitrilium
SMILESC=CC(C)CCC[N+]#CC
InChIInChI=1S/C9H16N/c1-4-9(3)7-6-8-10-5-2/h4,9H,1,6-8H2,2-3H3/q+1
InChIKeyZNVQALORWSPXJR-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.94
Rot. Bonds4

About N-(4-methylhex-5-enyl)acetonitrilium

N-(4-methylhex-5-enyl)acetonitrilium (PubChem CID 163432754) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is N-(4-methylhex-5-enyl)acetonitrilium.

Molecular Properties

Compound NameN-(4-methylhex-5-enyl)acetonitrilium
PubChem CID163432754
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC NameN-(4-methylhex-5-enyl)acetonitrilium
SMILESC=CC(C)CCC[N+]#CC
InChIInChI=1S/C9H16N/c1-4-9(3)7-6-8-10-5-2/h4,9H,1,6-8H2,2-3H3/q+1
InChIKeyZNVQALORWSPXJR-UHFFFAOYSA-N
XLogP2.94
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N,N,2-trimethylhex-5-en-1-amine
CID 17825257
N-hept-6-enylacetonitrilium
CID 91460258
3-Ethenylheptan-2-yl(methylidyne)azanium
CID 123726744
4-(2-Isocyanoethyl)hepta-1,6-diene
CID 141112511
(3S)-3-ethenyl-6-methyl-1-azoniacycloheptyne
CID 163921015

Frequently Asked Questions

What is the IUPAC name of N-(4-methylhex-5-enyl)acetonitrilium?
The IUPAC name of N-(4-methylhex-5-enyl)acetonitrilium (CID 163432754) is N-(4-methylhex-5-enyl)acetonitrilium.
What is the SMILES notation for N-(4-methylhex-5-enyl)acetonitrilium?
The canonical SMILES for N-(4-methylhex-5-enyl)acetonitrilium is C=CC(C)CCC[N+]#CC.
What is the InChIKey of N-(4-methylhex-5-enyl)acetonitrilium?
The InChIKey is ZNVQALORWSPXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-4-9(3)7-6-8-10-5-2/h4,9H,1,6-8H2,2-3H3/q+1.
What are the key properties of N-(4-methylhex-5-enyl)acetonitrilium?
N-(4-methylhex-5-enyl)acetonitrilium has a molecular weight of 138.23 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylhex-5-enyl)acetonitrilium is sourced from PubChem (CID 163432754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).