decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium

C23H48NO2+ — CID 14625635

IUPACdecyl-dimethyl-(3-octoxy-3-oxopropyl)azanium
SMILESCCCCCCCCCC[N+](C)(C)CCC(=O)OCCCCCCCC
InChIInChI=1S/C23H48NO2/c1-5-7-9-11-13-14-15-17-20-24(3,4)21-19-23(25)26-22-18-16-12-10-8-6-2/h5-22H2,1-4H3/q+1
InChIKeyQHGUOFBYEOVNLP-UHFFFAOYSA-N
MW370.64 g/mol
LogP6.50
Rot. Bonds19

About decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium

decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium (PubChem CID 14625635) has the molecular formula C23H48NO2+ and a molecular weight of 370.64 g/mol. Its IUPAC name is decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium.

Molecular Properties

Compound Namedecyl-dimethyl-(3-octoxy-3-oxopropyl)azanium
PubChem CID14625635
Molecular FormulaC23H48NO2+
Molecular Weight370.64 g/mol
Exact Mass370.37
IUPAC Namedecyl-dimethyl-(3-octoxy-3-oxopropyl)azanium
SMILESCCCCCCCCCC[N+](C)(C)CCC(=O)OCCCCCCCC
InChIInChI=1S/C23H48NO2/c1-5-7-9-11-13-14-15-17-20-24(3,4)21-19-23(25)26-22-18-16-12-10-8-6-2/h5-22H2,1-4H3/q+1
InChIKeyQHGUOFBYEOVNLP-UHFFFAOYSA-N
XLogP6.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.64
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium?
The IUPAC name of decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium (CID 14625635) is decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium.
What is the SMILES notation for decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium?
The canonical SMILES for decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium is CCCCCCCCCC[N+](C)(C)CCC(=O)OCCCCCCCC.
What is the InChIKey of decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium?
The InChIKey is QHGUOFBYEOVNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48NO2/c1-5-7-9-11-13-14-15-17-20-24(3,4)21-19-23(25)26-22-18-16-12-10-8-6-2/h5-22H2,1-4H3/q+1.
What are the key properties of decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium?
decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium has a molecular weight of 370.64 g/mol, XLogP of 6.50, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-dimethyl-(3-octoxy-3-oxopropyl)azanium is sourced from PubChem (CID 14625635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).