hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium

C25H52NO2+ — CID 87632185

IUPAChexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCCCC
InChIInChI=1S/C25H52NO2/c1-6-9-11-13-14-15-16-17-18-19-20-22-25(27)28-24(8-3)26(4,5)23-21-12-10-7-2/h24H,6-23H2,1-5H3/q+1
InChIKeyPTBPAPQIBQYUPC-UHFFFAOYSA-N
MW398.70 g/mol
LogP7.62
Rot. Bonds20

About hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium

hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium (PubChem CID 87632185) has the molecular formula C25H52NO2+ and a molecular weight of 398.70 g/mol. Its IUPAC name is hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium.

Molecular Properties

Compound Namehexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium
PubChem CID87632185
Molecular FormulaC25H52NO2+
Molecular Weight398.70 g/mol
Exact Mass398.40
IUPAC Namehexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCCCC
InChIInChI=1S/C25H52NO2/c1-6-9-11-13-14-15-16-17-18-19-20-22-25(27)28-24(8-3)26(4,5)23-21-12-10-7-2/h24H,6-23H2,1-5H3/q+1
InChIKeyPTBPAPQIBQYUPC-UHFFFAOYSA-N
XLogP7.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium?
The IUPAC name of hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium (CID 87632185) is hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium.
What is the SMILES notation for hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium?
The canonical SMILES for hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium is CCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCCCC.
What is the InChIKey of hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium?
The InChIKey is PTBPAPQIBQYUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52NO2/c1-6-9-11-13-14-15-16-17-18-19-20-22-25(27)28-24(8-3)26(4,5)23-21-12-10-7-2/h24H,6-23H2,1-5H3/q+1.
What are the key properties of hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium?
hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium has a molecular weight of 398.70 g/mol, XLogP of 7.62, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-dimethyl-(1-tetradecanoyloxypropyl)azanium is sourced from PubChem (CID 87632185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).