hex-2-ynyl(trimethyl)azanium

C9H18N+ — CID 71317889

IUPAChex-2-ynyl(trimethyl)azanium
SMILESCCCC#CC[N+](C)(C)C
InChIInChI=1S/C9H18N/c1-5-6-7-8-9-10(2,3)4/h5-6,9H2,1-4H3/q+1
InChIKeyPLPJLGWXNRTWRY-UHFFFAOYSA-N
MW140.25 g/mol
LogP1.50
Rot. Bonds2

About hex-2-ynyl(trimethyl)azanium

hex-2-ynyl(trimethyl)azanium (PubChem CID 71317889) has the molecular formula C9H18N+ and a molecular weight of 140.25 g/mol. Its IUPAC name is hex-2-ynyl(trimethyl)azanium.

Molecular Properties

Compound Namehex-2-ynyl(trimethyl)azanium
PubChem CID71317889
Molecular FormulaC9H18N+
Molecular Weight140.25 g/mol
Exact Mass140.14
IUPAC Namehex-2-ynyl(trimethyl)azanium
SMILESCCCC#CC[N+](C)(C)C
InChIInChI=1S/C9H18N/c1-5-6-7-8-9-10(2,3)4/h5-6,9H2,1-4H3/q+1
InChIKeyPLPJLGWXNRTWRY-UHFFFAOYSA-N
XLogP1.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-chlorohept-3-yne
CID 11434969
tetradeca-4,9-diyne
CID 173328648
10-[diethyl(methyl)azaniumyl]deca-2,8-diynyl-diethyl-methylazanium
CID 24837342
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
trimethyl(4-methylpent-2-ynyl)azanium
CID 165382531
benzene;carbon monoxide;chromium;oct-4-yne
CID 134898914
dodeca-4,7-diyne
CID 173074460
1-methoxyhept-3-yne
CID 54126530
undec-7-yn-1-ol
CID 10909966
carbon monoxide;cobalt;cobalt(2+);methanone;oct-4-yne
CID 164672549
(2S)-oct-4-yn-2-ol
CID 40565463

Frequently Asked Questions

What is the IUPAC name of hex-2-ynyl(trimethyl)azanium?
The IUPAC name of hex-2-ynyl(trimethyl)azanium (CID 71317889) is hex-2-ynyl(trimethyl)azanium.
What is the SMILES notation for hex-2-ynyl(trimethyl)azanium?
The canonical SMILES for hex-2-ynyl(trimethyl)azanium is CCCC#CC[N+](C)(C)C.
What is the InChIKey of hex-2-ynyl(trimethyl)azanium?
The InChIKey is PLPJLGWXNRTWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N/c1-5-6-7-8-9-10(2,3)4/h5-6,9H2,1-4H3/q+1.
What are the key properties of hex-2-ynyl(trimethyl)azanium?
hex-2-ynyl(trimethyl)azanium has a molecular weight of 140.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-ynyl(trimethyl)azanium is sourced from PubChem (CID 71317889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).