but-3-enyl-didecyl-methylazanium chloride

C25H52ClN — CID 87084250

IUPACbut-3-enyl-didecyl-methylazanium chloride
SMILESC=CCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H52N.ClH/c1-5-8-11-13-15-17-19-21-24-26(4,23-10-7-3)25-22-20-18-16-14-12-9-6-2;/h7H,3,5-6,8-25H2,1-2,4H3;1H/q+1;/p-1
InChIKeyRKXJTDVSHCSYQK-UHFFFAOYSA-M
MW402.15 g/mol
LogP5.29
Rot. Bonds21

About but-3-enyl-didecyl-methylazanium chloride

but-3-enyl-didecyl-methylazanium chloride (PubChem CID 87084250) has the molecular formula C25H52ClN and a molecular weight of 402.15 g/mol. Its IUPAC name is but-3-enyl-didecyl-methylazanium chloride.

Molecular Properties

Compound Namebut-3-enyl-didecyl-methylazanium chloride
PubChem CID87084250
Molecular FormulaC25H52ClN
Molecular Weight402.15 g/mol
Exact Mass401.38
IUPAC Namebut-3-enyl-didecyl-methylazanium chloride
SMILESC=CCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H52N.ClH/c1-5-8-11-13-15-17-19-21-24-26(4,23-10-7-3)25-22-20-18-16-14-12-9-6-2;/h7H,3,5-6,8-25H2,1-2,4H3;1H/q+1;/p-1
InChIKeyRKXJTDVSHCSYQK-UHFFFAOYSA-M
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.15
LogP ≤ 55.29
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

benzyl-but-3-enyl-dodecyl-methylazanium chloride
CID 87157905
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
hexadecyl-methyl-bis(prop-2-enyl)azanium
CID 639901
dodecyl-hex-5-enyl-dimethylazanium
CID 14625828
trihexyl(methyl)azanium iodide
CID 87252050
methyl-tri(nonyl)azanium iodide
CID 88652767
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
triheptyl(methyl)azanium hydroxide
CID 87534234
butyl-dodecyl-methyl-octylazanium
CID 71382086

Frequently Asked Questions

What is the IUPAC name of but-3-enyl-didecyl-methylazanium chloride?
The IUPAC name of but-3-enyl-didecyl-methylazanium chloride (CID 87084250) is but-3-enyl-didecyl-methylazanium chloride.
What is the SMILES notation for but-3-enyl-didecyl-methylazanium chloride?
The canonical SMILES for but-3-enyl-didecyl-methylazanium chloride is C=CCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC.[Cl-].
What is the InChIKey of but-3-enyl-didecyl-methylazanium chloride?
The InChIKey is RKXJTDVSHCSYQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H52N.ClH/c1-5-8-11-13-15-17-19-21-24-26(4,23-10-7-3)25-22-20-18-16-14-12-9-6-2;/h7H,3,5-6,8-25H2,1-2,4H3;1H/q+1;/p-1.
What are the key properties of but-3-enyl-didecyl-methylazanium chloride?
but-3-enyl-didecyl-methylazanium chloride has a molecular weight of 402.15 g/mol, XLogP of 5.29, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl-didecyl-methylazanium chloride is sourced from PubChem (CID 87084250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).