dodecyl-henicos-1-en-4-yl-dimethylazanium

C35H72N+ — CID 175204207

IUPACdodecyl-henicos-1-en-4-yl-dimethylazanium
SMILESC=CCC(CCCCCCCCCCCCCCCCC)[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C35H72N/c1-6-9-11-13-15-17-19-20-21-22-23-24-26-28-30-33-35(32-8-3)36(4,5)34-31-29-27-25-18-16-14-12-10-7-2/h8,35H,3,6-7,9-34H2,1-2,4-5H3/q+1
InChIKeyWCCHZKZZVQOPFA-UHFFFAOYSA-N
MW506.97 g/mol
LogP12.19
Rot. Bonds30

About dodecyl-henicos-1-en-4-yl-dimethylazanium

dodecyl-henicos-1-en-4-yl-dimethylazanium (PubChem CID 175204207) has the molecular formula C35H72N+ and a molecular weight of 506.97 g/mol. Its IUPAC name is dodecyl-henicos-1-en-4-yl-dimethylazanium.

Molecular Properties

Compound Namedodecyl-henicos-1-en-4-yl-dimethylazanium
PubChem CID175204207
Molecular FormulaC35H72N+
Molecular Weight506.97 g/mol
Exact Mass506.57
IUPAC Namedodecyl-henicos-1-en-4-yl-dimethylazanium
SMILESC=CCC(CCCCCCCCCCCCCCCCC)[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C35H72N/c1-6-9-11-13-15-17-19-20-21-22-23-24-26-28-30-33-35(32-8-3)36(4,5)34-31-29-27-25-18-16-14-12-10-7-2/h8,35H,3,6-7,9-34H2,1-2,4-5H3/q+1
InChIKeyWCCHZKZZVQOPFA-UHFFFAOYSA-N
XLogP12.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.97
LogP ≤ 512.19
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

dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide
CID 174457034
dimethyl-nonacosan-13-yl-octadecylazanium chloride
CID 176902314
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
heptatriacontan-19-yl-methyl-dioctadecylazanium
CID 174891998
17-prop-2-enyltetratriacontane
CID 173452630
4-prop-2-enylpentadec-1-ene
CID 54427529
but-3-en-2-yl-dodecyl-dimethylazanium
CID 87468419
decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
ethyl-dimethyl-octadecan-9-ylazanium
CID 21324513
(4R)-dodec-1-en-4-ol
CID 11074077

Frequently Asked Questions

What is the IUPAC name of dodecyl-henicos-1-en-4-yl-dimethylazanium?
The IUPAC name of dodecyl-henicos-1-en-4-yl-dimethylazanium (CID 175204207) is dodecyl-henicos-1-en-4-yl-dimethylazanium.
What is the SMILES notation for dodecyl-henicos-1-en-4-yl-dimethylazanium?
The canonical SMILES for dodecyl-henicos-1-en-4-yl-dimethylazanium is C=CCC(CCCCCCCCCCCCCCCCC)[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-henicos-1-en-4-yl-dimethylazanium?
The InChIKey is WCCHZKZZVQOPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72N/c1-6-9-11-13-15-17-19-20-21-22-23-24-26-28-30-33-35(32-8-3)36(4,5)34-31-29-27-25-18-16-14-12-10-7-2/h8,35H,3,6-7,9-34H2,1-2,4-5H3/q+1.
What are the key properties of dodecyl-henicos-1-en-4-yl-dimethylazanium?
dodecyl-henicos-1-en-4-yl-dimethylazanium has a molecular weight of 506.97 g/mol, XLogP of 12.19, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-henicos-1-en-4-yl-dimethylazanium is sourced from PubChem (CID 175204207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).