ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate

C27H60N2O4S — CID 23165745

IUPACethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate
SMILESCCCCCCCCCCCCCCCCCCNCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C25H55N2.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-24-22-25-27(3,4)6-2;1-2-6-7(3,4)5/h26H,5-25H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyUPANCOZRAUZZCJ-UHFFFAOYSA-M
MW508.85 g/mol
LogP6.81
Rot. Bonds24

About ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate

ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate (PubChem CID 23165745) has the molecular formula C27H60N2O4S and a molecular weight of 508.85 g/mol. Its IUPAC name is ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate
PubChem CID23165745
Molecular FormulaC27H60N2O4S
Molecular Weight508.85 g/mol
Exact Mass508.43
IUPAC Nameethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate
SMILESCCCCCCCCCCCCCCCCCCNCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C25H55N2.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-24-22-25-27(3,4)6-2;1-2-6-7(3,4)5/h26H,5-25H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyUPANCOZRAUZZCJ-UHFFFAOYSA-M
XLogP6.81
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate?
The IUPAC name of ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate (CID 23165745) is ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate.
What is the SMILES notation for ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate?
The canonical SMILES for ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate is CCCCCCCCCCCCCCCCCCNCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate?
The InChIKey is UPANCOZRAUZZCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H55N2.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-24-22-25-27(3,4)6-2;1-2-6-7(3,4)5/h26H,5-25H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate?
ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate has a molecular weight of 508.85 g/mol, XLogP of 6.81, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate is sourced from PubChem (CID 23165745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).