cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium

C20H38N+ — CID 44630298

IUPACcyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC1
InChIInChI=1S/C20H38N/c1-4-5-6-7-8-9-10-11-12-15-18-21(2,3)19-20-16-13-14-17-20/h13-14,16H,4-12,15,17-19H2,1-3H3/q+1
InChIKeyOUNSZTUCEGUOBU-UHFFFAOYSA-N
MW292.53 g/mol
LogP5.87
Rot. Bonds13

About cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium

cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium (PubChem CID 44630298) has the molecular formula C20H38N+ and a molecular weight of 292.53 g/mol. Its IUPAC name is cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Namecyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium
PubChem CID44630298
Molecular FormulaC20H38N+
Molecular Weight292.53 g/mol
Exact Mass292.30
IUPAC Namecyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC1
InChIInChI=1S/C20H38N/c1-4-5-6-7-8-9-10-11-12-15-18-21(2,3)19-20-16-13-14-17-20/h13-14,16H,4-12,15,17-19H2,1-3H3/q+1
InChIKeyOUNSZTUCEGUOBU-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.53
LogP ≤ 55.87
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'}

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Related Compounds

didecyl(dimethyl)azanium hydroxide
CID 11595363
butyl-dimethyl-pentadecylazanium
CID 58827785
butyl-dodecyl-dimethylazanium iodide
CID 10524862
decyl-heptadecyl-dimethylazanium
CID 22158969
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium?
The IUPAC name of cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium (CID 44630298) is cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium.
What is the SMILES notation for cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium?
The canonical SMILES for cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC1.
What is the InChIKey of cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium?
The InChIKey is OUNSZTUCEGUOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N/c1-4-5-6-7-8-9-10-11-12-15-18-21(2,3)19-20-16-13-14-17-20/h13-14,16H,4-12,15,17-19H2,1-3H3/q+1.
What are the key properties of cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium?
cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium has a molecular weight of 292.53 g/mol, XLogP of 5.87, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium is sourced from PubChem (CID 44630298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).