N-(4-methylpent-3-enyl)acetonitrilium

C8H14N+ — CID 163920252

IUPACN-(4-methylpent-3-enyl)acetonitrilium
SMILESCC#[N+]CCC=C(C)C
InChIInChI=1S/C8H14N/c1-4-9-7-5-6-8(2)3/h6H,5,7H2,1-3H3/q+1
InChIKeyAYWGGPOMBYEGCE-UHFFFAOYSA-N
MW124.21 g/mol
LogP2.70
Rot. Bonds2

About N-(4-methylpent-3-enyl)acetonitrilium

N-(4-methylpent-3-enyl)acetonitrilium (PubChem CID 163920252) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is N-(4-methylpent-3-enyl)acetonitrilium.

Molecular Properties

Compound NameN-(4-methylpent-3-enyl)acetonitrilium
PubChem CID163920252
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC NameN-(4-methylpent-3-enyl)acetonitrilium
SMILESCC#[N+]CCC=C(C)C
InChIInChI=1S/C8H14N/c1-4-9-7-5-6-8(2)3/h6H,5,7H2,1-3H3/q+1
InChIKeyAYWGGPOMBYEGCE-UHFFFAOYSA-N
XLogP2.70
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-3-enyl)acetonitrilium?
The IUPAC name of N-(4-methylpent-3-enyl)acetonitrilium (CID 163920252) is N-(4-methylpent-3-enyl)acetonitrilium.
What is the SMILES notation for N-(4-methylpent-3-enyl)acetonitrilium?
The canonical SMILES for N-(4-methylpent-3-enyl)acetonitrilium is CC#[N+]CCC=C(C)C.
What is the InChIKey of N-(4-methylpent-3-enyl)acetonitrilium?
The InChIKey is AYWGGPOMBYEGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N/c1-4-9-7-5-6-8(2)3/h6H,5,7H2,1-3H3/q+1.
What are the key properties of N-(4-methylpent-3-enyl)acetonitrilium?
N-(4-methylpent-3-enyl)acetonitrilium has a molecular weight of 124.21 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpent-3-enyl)acetonitrilium is sourced from PubChem (CID 163920252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).