dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide

C35H72BrN — CID 174457034

IUPACdibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide
SMILESC=CCC(CCCCCCCCCCC)[N+](CCCC)(CCCC)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C35H72N.BrH/c1-6-11-15-17-19-21-23-25-27-29-34-36(32-13-8-3,33-14-9-4)35(30-10-5)31-28-26-24-22-20-18-16-12-7-2;/h10,35H,5-9,11-34H2,1-4H3;1H/q+1;/p-1
InChIKeyDCNNHRBMFYPWQC-UHFFFAOYSA-M
MW586.87 g/mol
LogP9.19
Rot. Bonds30

About dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide

dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide (PubChem CID 174457034) has the molecular formula C35H72BrN and a molecular weight of 586.87 g/mol. Its IUPAC name is dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide.

Molecular Properties

Compound Namedibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide
PubChem CID174457034
Molecular FormulaC35H72BrN
Molecular Weight586.87 g/mol
Exact Mass585.48
IUPAC Namedibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide
SMILESC=CCC(CCCCCCCCCCC)[N+](CCCC)(CCCC)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C35H72N.BrH/c1-6-11-15-17-19-21-23-25-27-29-34-36(32-13-8-3,33-14-9-4)35(30-10-5)31-28-26-24-22-20-18-16-12-7-2;/h10,35H,5-9,11-34H2,1-4H3;1H/q+1;/p-1
InChIKeyDCNNHRBMFYPWQC-UHFFFAOYSA-M
XLogP9.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 59.19
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

dodecyl-henicos-1-en-4-yl-dimethylazanium
CID 175204207
dibutyl-octadecyl-tetradecan-5-ylazanium
CID 87948519
tris-decyl(dodecan-3-yl)azanium
CID 157450387
4-prop-2-enylpentadec-1-ene
CID 54427529
17-prop-2-enyltetratriacontane
CID 173452630
2-prop-2-enyloctadecanal
CID 173235739
tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide
CID 22461608
(4R)-dodec-1-en-4-ol
CID 11074077
4-fluoropentadec-1-ene
CID 143980948
dibutyl-dodecyl-prop-2-enylazanium bromide
CID 22348531
tributyl(heptan-3-yl)azanium hydroxide
CID 87346381
heptatriacontan-19-yl-methyl-dioctadecylazanium
CID 174891998

Frequently Asked Questions

What is the IUPAC name of dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide?
The IUPAC name of dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide (CID 174457034) is dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide.
What is the SMILES notation for dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide?
The canonical SMILES for dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide is C=CCC(CCCCCCCCCCC)[N+](CCCC)(CCCC)CCCCCCCCCCCC.[Br-].
What is the InChIKey of dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide?
The InChIKey is DCNNHRBMFYPWQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H72N.BrH/c1-6-11-15-17-19-21-23-25-27-29-34-36(32-13-8-3,33-14-9-4)35(30-10-5)31-28-26-24-22-20-18-16-12-7-2;/h10,35H,5-9,11-34H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide?
dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide has a molecular weight of 586.87 g/mol, XLogP of 9.19, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide is sourced from PubChem (CID 174457034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).