dodecan-2-amine;ethyl hydrogen sulfate

C14H33NO4S — CID 173229278

IUPACdodecan-2-amine;ethyl hydrogen sulfate
SMILESCCCCCCCCCCC(C)N.CCOS(=O)(=O)O
InChIInChI=1S/C12H27N.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12(2)13;1-2-6-7(3,4)5/h12H,3-11,13H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyYHPNKMWBJKCDQI-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.69
Rot. Bonds11

About dodecan-2-amine;ethyl hydrogen sulfate

dodecan-2-amine;ethyl hydrogen sulfate (PubChem CID 173229278) has the molecular formula C14H33NO4S and a molecular weight of 311.49 g/mol. Its IUPAC name is dodecan-2-amine;ethyl hydrogen sulfate.

Molecular Properties

Compound Namedodecan-2-amine;ethyl hydrogen sulfate
PubChem CID173229278
Molecular FormulaC14H33NO4S
Molecular Weight311.49 g/mol
Exact Mass311.21
IUPAC Namedodecan-2-amine;ethyl hydrogen sulfate
SMILESCCCCCCCCCCC(C)N.CCOS(=O)(=O)O
InChIInChI=1S/C12H27N.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12(2)13;1-2-6-7(3,4)5/h12H,3-11,13H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyYHPNKMWBJKCDQI-UHFFFAOYSA-N
XLogP3.69
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.69
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'}

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Related Compounds

decan-2-amine;2-methylpropane-1-sulfonic acid
CID 161374900
4-aminododecyl hydrogen sulfate
CID 160778086
(2S)-tridecan-2-amine
CID 24884182
(2S)-tetradecan-2-amine
CID 25021238
(2S)-nonadecan-2-amine
CID 94864909
tetradecan-2-amine;hydrobromide
CID 175070931
dodecan-2-amine;hydrochloride
CID 86195878
carbamic acid;undecan-2-amine
CID 175209089
pentacosan-13-amine;sulfuric acid
CID 135341364
2-decylhenicosyl hydrogen sulfate
CID 101287509
2-heptadecyltetracosyl hydrogen sulfate
CID 101289299
2-heptyldecyl hydrogen sulfate
CID 101287305

Frequently Asked Questions

What is the IUPAC name of dodecan-2-amine;ethyl hydrogen sulfate?
The IUPAC name of dodecan-2-amine;ethyl hydrogen sulfate (CID 173229278) is dodecan-2-amine;ethyl hydrogen sulfate.
What is the SMILES notation for dodecan-2-amine;ethyl hydrogen sulfate?
The canonical SMILES for dodecan-2-amine;ethyl hydrogen sulfate is CCCCCCCCCCC(C)N.CCOS(=O)(=O)O.
What is the InChIKey of dodecan-2-amine;ethyl hydrogen sulfate?
The InChIKey is YHPNKMWBJKCDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12(2)13;1-2-6-7(3,4)5/h12H,3-11,13H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of dodecan-2-amine;ethyl hydrogen sulfate?
dodecan-2-amine;ethyl hydrogen sulfate has a molecular weight of 311.49 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-2-amine;ethyl hydrogen sulfate is sourced from PubChem (CID 173229278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).