but-3-en-2-yl-dodecyl-dimethylazanium

C18H38N+ — CID 87468419

IUPACbut-3-en-2-yl-dodecyl-dimethylazanium
SMILESC=CC(C)[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C18H38N/c1-6-8-9-10-11-12-13-14-15-16-17-19(4,5)18(3)7-2/h7,18H,2,6,8-17H2,1,3-5H3/q+1
InChIKeyOYQRLHAXVFICAI-UHFFFAOYSA-N
MW268.51 g/mol
LogP5.56
Rot. Bonds13

About but-3-en-2-yl-dodecyl-dimethylazanium

but-3-en-2-yl-dodecyl-dimethylazanium (PubChem CID 87468419) has the molecular formula C18H38N+ and a molecular weight of 268.51 g/mol. Its IUPAC name is but-3-en-2-yl-dodecyl-dimethylazanium.

Molecular Properties

Compound Namebut-3-en-2-yl-dodecyl-dimethylazanium
PubChem CID87468419
Molecular FormulaC18H38N+
Molecular Weight268.51 g/mol
Exact Mass268.30
IUPAC Namebut-3-en-2-yl-dodecyl-dimethylazanium
SMILESC=CC(C)[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C18H38N/c1-6-8-9-10-11-12-13-14-15-16-17-19(4,5)18(3)7-2/h7,18H,2,6,8-17H2,1,3-5H3/q+1
InChIKeyOYQRLHAXVFICAI-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.51
LogP ≤ 55.56
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-octyl-propan-2-ylazanium chloride
CID 162517722
1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
hexyl-dimethyl-prop-2-enylazanium
CID 123825197
1-hydroxyethyl-dimethyl-octylazanium chloride
CID 18625157
dodecyl-henicos-1-en-4-yl-dimethylazanium
CID 175204207
decyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium
CID 171783669
heptyl-dimethyl-undecylazanium
CID 122480849
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-hexadecyl-dimethylazanium
CID 102585787

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-yl-dodecyl-dimethylazanium?
The IUPAC name of but-3-en-2-yl-dodecyl-dimethylazanium (CID 87468419) is but-3-en-2-yl-dodecyl-dimethylazanium.
What is the SMILES notation for but-3-en-2-yl-dodecyl-dimethylazanium?
The canonical SMILES for but-3-en-2-yl-dodecyl-dimethylazanium is C=CC(C)[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of but-3-en-2-yl-dodecyl-dimethylazanium?
The InChIKey is OYQRLHAXVFICAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N/c1-6-8-9-10-11-12-13-14-15-16-17-19(4,5)18(3)7-2/h7,18H,2,6,8-17H2,1,3-5H3/q+1.
What are the key properties of but-3-en-2-yl-dodecyl-dimethylazanium?
but-3-en-2-yl-dodecyl-dimethylazanium has a molecular weight of 268.51 g/mol, XLogP of 5.56, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-yl-dodecyl-dimethylazanium is sourced from PubChem (CID 87468419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).