N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate

C24H53NO4S — CID 173027961

IUPACN-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCNC(C)(C)C.CCOS(=O)(=O)O
InChIInChI=1S/C22H47N.C2H6O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22(2,3)4;1-2-6-7(3,4)5/h23H,5-21H2,1-4H3;2H2,1H3,(H,3,4,5)
InChIKeyBSRVUMMTSFNOMM-UHFFFAOYSA-N
MW451.76 g/mol
LogP7.46
Rot. Bonds19

About N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate

N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate (PubChem CID 173027961) has the molecular formula C24H53NO4S and a molecular weight of 451.76 g/mol. Its IUPAC name is N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate.

Molecular Properties

Compound NameN-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate
PubChem CID173027961
Molecular FormulaC24H53NO4S
Molecular Weight451.76 g/mol
Exact Mass451.37
IUPAC NameN-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCNC(C)(C)C.CCOS(=O)(=O)O
InChIInChI=1S/C22H47N.C2H6O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22(2,3)4;1-2-6-7(3,4)5/h23H,5-21H2,1-4H3;2H2,1H3,(H,3,4,5)
InChIKeyBSRVUMMTSFNOMM-UHFFFAOYSA-N
XLogP7.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sulfuric acid, monoethyl ester, compd. with N-ethyl-1-octadecanamine (1:1)
CID 105854
3-(Dodecylazaniumyl)propyl sulfate
CID 135065553
Trioctylammonium ethyl sulfate
CID 168720012
ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine
CID 170842792
Didodecylazanium;hydrogen sulfate
CID 17821908
Butyl sulfate;dibutyl(dodecyl)azanium
CID 18691712
Dimethyl(pentadecyl)azanium;ethyl sulfate
CID 18691730
Dodecyl(diethyl)azanium;ethyl sulfate
CID 18691754
Dimethyl(octadecyl)azanium;ethyl sulfate
CID 19437582
Dodecyl(dimethyl)azanium;ethyl sulfate
CID 20369208
Dimethyl(tetradecyl)azanium;ethyl sulfate
CID 20545192
2-(Dodecylamino)ethyl hydrogen sulfate
CID 21972496

Frequently Asked Questions

What is the IUPAC name of N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate?
The IUPAC name of N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate (CID 173027961) is N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate.
What is the SMILES notation for N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate?
The canonical SMILES for N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate is CCCCCCCCCCCCCCCCCCNC(C)(C)C.CCOS(=O)(=O)O.
What is the InChIKey of N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate?
The InChIKey is BSRVUMMTSFNOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N.C2H6O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22(2,3)4;1-2-6-7(3,4)5/h23H,5-21H2,1-4H3;2H2,1H3,(H,3,4,5).
What are the key properties of N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate?
N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate has a molecular weight of 451.76 g/mol, XLogP of 7.46, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate is sourced from PubChem (CID 173027961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).