N-hept-6-enylacetonitrilium

C9H16N+ — CID 91460258

IUPACN-hept-6-enylacetonitrilium
SMILESC=CCCCCC[N+]#CC
InChIInChI=1S/C9H16N/c1-3-5-6-7-8-9-10-4-2/h3H,1,5-9H2,2H3/q+1
InChIKeyAPBRDQVVXJSMQY-UHFFFAOYSA-N
MW138.23 g/mol
LogP3.09
Rot. Bonds5

About N-hept-6-enylacetonitrilium

N-hept-6-enylacetonitrilium (PubChem CID 91460258) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is N-hept-6-enylacetonitrilium.

Molecular Properties

Compound NameN-hept-6-enylacetonitrilium
PubChem CID91460258
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC NameN-hept-6-enylacetonitrilium
SMILESC=CCCCCC[N+]#CC
InChIInChI=1S/C9H16N/c1-3-5-6-7-8-9-10-4-2/h3H,1,5-9H2,2H3/q+1
InChIKeyAPBRDQVVXJSMQY-UHFFFAOYSA-N
XLogP3.09
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 53.09
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

10-Isocyanodec-1-ene
CID 102584667
Undec-10-enyl isocyanide
CID 129858842
N,N-dimethylhept-6-en-1-amine
CID 17825179
N-dodec-6-enylpropanenitrilium
CID 123458890
N-(4-methylhex-5-enyl)acetonitrilium
CID 163432754
(Z)-1-isocyanodec-4-ene
CID 168741021
Hept-6-enyl(trimethyl)azanium
CID 101375600
2-[Ethyl(hept-6-enyl)amino]acetonitrile
CID 107007221
2-[Hept-6-enyl(propyl)amino]acetonitrile
CID 107007222
8-Isocyanooct-1-ene
CID 157473243

Frequently Asked Questions

What is the IUPAC name of N-hept-6-enylacetonitrilium?
The IUPAC name of N-hept-6-enylacetonitrilium (CID 91460258) is N-hept-6-enylacetonitrilium.
What is the SMILES notation for N-hept-6-enylacetonitrilium?
The canonical SMILES for N-hept-6-enylacetonitrilium is C=CCCCCC[N+]#CC.
What is the InChIKey of N-hept-6-enylacetonitrilium?
The InChIKey is APBRDQVVXJSMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-3-5-6-7-8-9-10-4-2/h3H,1,5-9H2,2H3/q+1.
What are the key properties of N-hept-6-enylacetonitrilium?
N-hept-6-enylacetonitrilium has a molecular weight of 138.23 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-hept-6-enylacetonitrilium is sourced from PubChem (CID 91460258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).