1-(dodecylamino)ethyl hydrogen sulfate

C14H31NO4S — CID 166709195

IUPAC1-(dodecylamino)ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCNC(C)OS(=O)(=O)O
InChIInChI=1S/C14H31NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(2)19-20(16,17)18/h14-15H,3-13H2,1-2H3,(H,16,17,18)
InChIKeyHXJDAPGPTRDDPV-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.66
Rot. Bonds14

About 1-(dodecylamino)ethyl hydrogen sulfate

1-(dodecylamino)ethyl hydrogen sulfate (PubChem CID 166709195) has the molecular formula C14H31NO4S and a molecular weight of 309.47 g/mol. Its IUPAC name is 1-(dodecylamino)ethyl hydrogen sulfate.

Molecular Properties

Compound Name1-(dodecylamino)ethyl hydrogen sulfate
PubChem CID166709195
Molecular FormulaC14H31NO4S
Molecular Weight309.47 g/mol
Exact Mass309.20
IUPAC Name1-(dodecylamino)ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCNC(C)OS(=O)(=O)O
InChIInChI=1S/C14H31NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(2)19-20(16,17)18/h14-15H,3-13H2,1-2H3,(H,16,17,18)
InChIKeyHXJDAPGPTRDDPV-UHFFFAOYSA-N
XLogP3.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis[1-(dodecylamino)ethyl] sulfate
CID 166709194
N-(1-methylsulfonylpropan-2-yl)heptan-1-amine
CID 64629373
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
hydroxy-[1-(octylamino)ethoxy]-oxophosphanium
CID 88693762
1,2-bis(dodecylamino)ethane-1,2-disulfonic acid
CID 176894693
N-(1-ethylsulfonylpropan-2-yl)hexan-1-amine
CID 115900569
1-(octadecylamino)ethyl octadecanoate
CID 174990474
sodium;2-(dodecylamino)propane-1-sulfonic acid;hydride
CID 173241970
2-hydroxy-1-(tetradecylamino)propane-1-sulfonic acid
CID 19762070
1-dodecoxyethyl hydrogen sulfate
CID 20975887
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540

Frequently Asked Questions

What is the IUPAC name of 1-(dodecylamino)ethyl hydrogen sulfate?
The IUPAC name of 1-(dodecylamino)ethyl hydrogen sulfate (CID 166709195) is 1-(dodecylamino)ethyl hydrogen sulfate.
What is the SMILES notation for 1-(dodecylamino)ethyl hydrogen sulfate?
The canonical SMILES for 1-(dodecylamino)ethyl hydrogen sulfate is CCCCCCCCCCCCNC(C)OS(=O)(=O)O.
What is the InChIKey of 1-(dodecylamino)ethyl hydrogen sulfate?
The InChIKey is HXJDAPGPTRDDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(2)19-20(16,17)18/h14-15H,3-13H2,1-2H3,(H,16,17,18).
What are the key properties of 1-(dodecylamino)ethyl hydrogen sulfate?
1-(dodecylamino)ethyl hydrogen sulfate has a molecular weight of 309.47 g/mol, XLogP of 3.66, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dodecylamino)ethyl hydrogen sulfate is sourced from PubChem (CID 166709195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).