N-(3-methylbutyl)acetonitrilium

C7H14N+ — CID 123851370

IUPACN-(3-methylbutyl)acetonitrilium
SMILESCC#[N+]CCC(C)C
InChIInChI=1S/C7H14N/c1-4-8-6-5-7(2)3/h7H,5-6H2,1-3H3/q+1
InChIKeyHOOQQANEZBNGHJ-UHFFFAOYSA-N
MW112.20 g/mol
LogP2.39
Rot. Bonds2

About N-(3-methylbutyl)acetonitrilium

N-(3-methylbutyl)acetonitrilium (PubChem CID 123851370) has the molecular formula C7H14N+ and a molecular weight of 112.20 g/mol. Its IUPAC name is N-(3-methylbutyl)acetonitrilium.

Molecular Properties

Compound NameN-(3-methylbutyl)acetonitrilium
PubChem CID123851370
Molecular FormulaC7H14N+
Molecular Weight112.20 g/mol
Exact Mass112.11
IUPAC NameN-(3-methylbutyl)acetonitrilium
SMILESCC#[N+]CCC(C)C
InChIInChI=1S/C7H14N/c1-4-8-6-5-7(2)3/h7H,5-6H2,1-3H3/q+1
InChIKeyHOOQQANEZBNGHJ-UHFFFAOYSA-N
XLogP2.39
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)acetonitrilium?
The IUPAC name of N-(3-methylbutyl)acetonitrilium (CID 123851370) is N-(3-methylbutyl)acetonitrilium.
What is the SMILES notation for N-(3-methylbutyl)acetonitrilium?
The canonical SMILES for N-(3-methylbutyl)acetonitrilium is CC#[N+]CCC(C)C.
What is the InChIKey of N-(3-methylbutyl)acetonitrilium?
The InChIKey is HOOQQANEZBNGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N/c1-4-8-6-5-7(2)3/h7H,5-6H2,1-3H3/q+1.
What are the key properties of N-(3-methylbutyl)acetonitrilium?
N-(3-methylbutyl)acetonitrilium has a molecular weight of 112.20 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)acetonitrilium is sourced from PubChem (CID 123851370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).