but-2-ynyl-dodecyl-dimethylazanium bromide

C18H36BrN — CID 12005596

IUPACbut-2-ynyl-dodecyl-dimethylazanium bromide
SMILESCC#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C18H36N.BrH/c1-5-7-9-10-11-12-13-14-15-16-18-19(3,4)17-8-6-2;/h5,7,9-18H2,1-4H3;1H/q+1;/p-1
InChIKeyGIKDSNBYYDUFPH-UHFFFAOYSA-M
MW346.40 g/mol
LogP2.01
Rot. Bonds12

About but-2-ynyl-dodecyl-dimethylazanium bromide

but-2-ynyl-dodecyl-dimethylazanium bromide (PubChem CID 12005596) has the molecular formula C18H36BrN and a molecular weight of 346.40 g/mol. Its IUPAC name is but-2-ynyl-dodecyl-dimethylazanium bromide.

Molecular Properties

Compound Namebut-2-ynyl-dodecyl-dimethylazanium bromide
PubChem CID12005596
Molecular FormulaC18H36BrN
Molecular Weight346.40 g/mol
Exact Mass345.20
IUPAC Namebut-2-ynyl-dodecyl-dimethylazanium bromide
SMILESCC#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C18H36N.BrH/c1-5-7-9-10-11-12-13-14-15-16-18-19(3,4)17-8-6-2;/h5,7,9-18H2,1-4H3;1H/q+1;/p-1
InChIKeyGIKDSNBYYDUFPH-UHFFFAOYSA-M
XLogP2.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
dimethyl-octadecyl-prop-2-ynylazanium
CID 14625652
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl-dodecyl-dimethylazanium bromide?
The IUPAC name of but-2-ynyl-dodecyl-dimethylazanium bromide (CID 12005596) is but-2-ynyl-dodecyl-dimethylazanium bromide.
What is the SMILES notation for but-2-ynyl-dodecyl-dimethylazanium bromide?
The canonical SMILES for but-2-ynyl-dodecyl-dimethylazanium bromide is CC#CC[N+](C)(C)CCCCCCCCCCCC.[Br-].
What is the InChIKey of but-2-ynyl-dodecyl-dimethylazanium bromide?
The InChIKey is GIKDSNBYYDUFPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36N.BrH/c1-5-7-9-10-11-12-13-14-15-16-18-19(3,4)17-8-6-2;/h5,7,9-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of but-2-ynyl-dodecyl-dimethylazanium bromide?
but-2-ynyl-dodecyl-dimethylazanium bromide has a molecular weight of 346.40 g/mol, XLogP of 2.01, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl-dodecyl-dimethylazanium bromide is sourced from PubChem (CID 12005596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).