benzyl-icosanoyl-dimethylazanium

C29H52NO+ — CID 88833236

IUPACbenzyl-icosanoyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C29H52NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30(2,3)27-28-24-21-20-22-25-28/h20-22,24-25H,4-19,23,26-27H2,1-3H3/q+1
InChIKeyIVRFKKSXPXEPDU-UHFFFAOYSA-N
MW430.74 g/mol
LogP8.83
Rot. Bonds20

About benzyl-icosanoyl-dimethylazanium

benzyl-icosanoyl-dimethylazanium (PubChem CID 88833236) has the molecular formula C29H52NO+ and a molecular weight of 430.74 g/mol. Its IUPAC name is benzyl-icosanoyl-dimethylazanium.

Molecular Properties

Compound Namebenzyl-icosanoyl-dimethylazanium
PubChem CID88833236
Molecular FormulaC29H52NO+
Molecular Weight430.74 g/mol
Exact Mass430.40
IUPAC Namebenzyl-icosanoyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C29H52NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30(2,3)27-28-24-21-20-22-25-28/h20-22,24-25H,4-19,23,26-27H2,1-3H3/q+1
InChIKeyIVRFKKSXPXEPDU-UHFFFAOYSA-N
XLogP8.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.74
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of benzyl-icosanoyl-dimethylazanium?
The IUPAC name of benzyl-icosanoyl-dimethylazanium (CID 88833236) is benzyl-icosanoyl-dimethylazanium.
What is the SMILES notation for benzyl-icosanoyl-dimethylazanium?
The canonical SMILES for benzyl-icosanoyl-dimethylazanium is CCCCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-icosanoyl-dimethylazanium?
The InChIKey is IVRFKKSXPXEPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30(2,3)27-28-24-21-20-22-25-28/h20-22,24-25H,4-19,23,26-27H2,1-3H3/q+1.
What are the key properties of benzyl-icosanoyl-dimethylazanium?
benzyl-icosanoyl-dimethylazanium has a molecular weight of 430.74 g/mol, XLogP of 8.83, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-icosanoyl-dimethylazanium is sourced from PubChem (CID 88833236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).